RV001

Synopsis, Chemistry

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Also known as: Onilcamotide [inn], Unii-uqe6kp7t0d, Uqe6kp7t0d, Rhoc peptide vaccine rv001v, Rv001, Rv-001

Molecular Formula

C₉₆H₁₇₇N₃₉O₂₄S

Molecular Weight

2293.7 g/mol

InChI Key

BSLDVUIBJUKAAR-GXARRZNISA-N

Onilcamotide is a cancer vaccine composed of an immunogenic peptide derived from the Ras homolog family member C (RhoC; Rho-related GTP-binding protein RhoC) that is emulsified in the immunoadjuvant montanide ISA-51, with potential immunomodulating and antineoplastic activities. Upon subcutaneous administration, onilcamotide may stimulate the host immune system to mount a humoral and cytotoxic T-lymphocyte (CTL) response against tumor cells expressing RhoC, which results in tumor cell lysis. RhoC, a tumor-associated antigen (TAA) that is overexpressed in a variety of tumor cell types, is associated with increased metastatic potential.

1 2D Structure

RV001

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2R)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-4-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-aminopropanoyl]amino]-3-hydroxybutanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid

2.1.2 InChI

InChI=1S/C96H177N39O24S/c1-12-50(8)72(88(155)131-64(91(158)159)42-48(4)5)133-86(153)66-30-22-40-135(66)90(157)65(46-160)121-70(140)45-118-76(143)54(25-17-35-112-92(102)103)122-79(146)58(27-19-37-114-94(106)107)125-80(147)59(28-20-38-115-95(108)109)124-78(145)55(23-13-15-33-97)126-85(152)63(43-68(101)138)130-82(149)56(24-14-16-34-98)123-81(148)60(29-21-39-116-96(110)111)128-87(154)71(49(6)7)132-83(150)61(31-32-67(100)137)127-84(151)62(41-47(2)3)120-69(139)44-117-75(142)52(10)119-77(144)57(26-18-36-113-93(104)105)129-89(156)73(53(11)136)134-74(141)51(9)99/h47-66,71-73,136,160H,12-46,97-99H2,1-11H3,(H2,100,137)(H2,101,138)(H,117,142)(H,118,143)(H,119,144)(H,120,139)(H,121,140)(H,122,146)(H,123,148)(H,124,145)(H,125,147)(H,126,152)(H,127,151)(H,128,154)(H,129,156)(H,130,149)(H,131,155)(H,132,150)(H,133,153)(H,134,141)(H,158,159)(H4,102,103,112)(H4,104,105,113)(H4,106,107,114)(H4,108,109,115)(H4,110,111,116)/t50-,51-,52-,53+,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,71-,72-,73-/m0/s1

2.1.3 InChI Key

BSLDVUIBJUKAAR-GXARRZNISA-N

2.1.4 Canonical SMILES

CCC(C)C(C(=O)NC(CC(C)C)C(=O)O)NC(=O)C1CCCN1C(=O)C(CS)NC(=O)CNC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCCN)NC(=O)C(CC(=O)N)NC(=O)C(CCCCN)NC(=O)C(CCCNC(=N)N)NC(=O)C(C(C)C)NC(=O)C(CCC(=O)N)NC(=O)C(CC(C)C)NC(=O)CNC(=O)C(C)NC(=O)C(CCCNC(=N)N)NC(=O)C(C(C)O)NC(=O)C(C)N

2.1.5 Isomeric SMILES

CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)N

2.2 Synonyms

2.2.1 MeSH Synonyms

1. R 1507

2. R-1507

3. R-1507 Monoclonal Antibody

4. R1507

5. Ro-4858696

6. Ro-4858696-000

7. Ro-4858696000

8. Ro4858696

9. Ro4858696-000

10. Rv-001

11. Rv001

12. Tepezza

13. Teprotumumab

14. Teprotumumab-trbw

2.2.2 Depositor-Supplied Synonyms

1. Onilcamotide [inn]

2. Unii-uqe6kp7t0d

3. Uqe6kp7t0d

4. Rhoc Peptide Vaccine Rv001v

5. Rv001

6. Rv-001

7. Ala-thr-arg-ala-gly-leu-gln-val-arg-lys-asn-lys-arg-arg-arg-gly-cys-pro-ile-leu

8. 1164096-85-8

9. L-alanyl-l-threonyl-l-arginyl-l-alanylglycyl-l-leucyl-l-glutaminyl-l-valyl-l-arginyl-l-lysyl-l-asparaginyl-l-lysyl-l-arginyl-l-arginyl-l-arginylglycyl-l-cysteinyl-l-prolyl-l-isoleucyl-l-leucine

10. L-leucine, L-alanyl-l-threonyl-l-arginyl-l-alanylglycyl-l-leucyl-l-glutaminyl-l-valyl-l-arginyl-l-lysyl-l-asparaginyl-l-lysyl-l-arginyl-l-arginyl-l-arginylglycyl-l-cysteinyl-l-prolyl-l-isoleucyl-

2.3 Create Date

2021-02-25

3 Chemical and Physical Properties

Molecular Formula	C₉₆H₁₇₇N₃₉O₂₄S
Molecular Weight	2293.7 g/mol
XLogP3	-11.3
Hydrogen Bond Donor Count	41
Hydrogen Bond Acceptor Count	33
Rotatable Bond Count	85
Exact Mass	2293.3582937 g/mol
Monoisotopic Mass	2292.3549388 g/mol
Topological Polar Surface Area	1080 Å²
Heavy Atom Count	160
Formal Charge	0
Complexity	4890
Isotope Atom Count	0
Defined Atom Stereocenter Count	20
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1