UBX1325

Synopsis, Chemistry

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Also known as: Ubx1325, Schembl22236914, Hy-150069, Cs-0572519

Molecular Formula

C₅₃H₅₉ClF₃N₆O₁₀PS₃

Molecular Weight

1159.7 g/mol

InChI Key

FSZILRQCEAUYPL-VQJSHJPSSA-N

1 2D Structure

UBX1325

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

5-(4-chlorophenyl)-2-methyl-4-[3-[4-[4-[[4-[[(2R)-1-phenylsulfanyl-4-(4-phosphonooxypiperidin-1-yl)butan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylamino]phenyl]piperazin-1-yl]phenyl]-1-propan-2-ylpyrrole-3-carboxylic acid

2.1.2 InChI

InChI=1S/C53H59ClF3N6O10PS3/c1-35(2)63-36(3)49(52(64)65)50(51(63)37-12-14-39(54)15-13-37)38-8-7-9-43(32-38)62-30-28-61(29-31-62)42-18-16-40(17-19-42)59-77(71,72)46-20-21-47(48(33-46)76(69,70)53(55,56)57)58-41(34-75-45-10-5-4-6-11-45)22-25-60-26-23-44(24-27-60)73-74(66,67)68/h4-21,32-33,35,41,44,58-59H,22-31,34H2,1-3H3,(H,64,65)(H2,66,67,68)/t41-/m1/s1

2.1.3 InChI Key

FSZILRQCEAUYPL-VQJSHJPSSA-N

2.1.4 Canonical SMILES

CC1=C(C(=C(N1C(C)C)C2=CC=C(C=C2)Cl)C3=CC(=CC=C3)N4CCN(CC4)C5=CC=C(C=C5)NS(=O)(=O)C6=CC(=C(C=C6)NC(CCN7CCC(CC7)OP(=O)(O)O)CSC8=CC=CC=C8)S(=O)(=O)C(F)(F)F)C(=O)O

2.1.5 Isomeric SMILES

CC1=C(C(=C(N1C(C)C)C2=CC=C(C=C2)Cl)C3=CC(=CC=C3)N4CCN(CC4)C5=CC=C(C=C5)NS(=O)(=O)C6=CC(=C(C=C6)N[C@H](CCN7CCC(CC7)OP(=O)(O)O)CSC8=CC=CC=C8)S(=O)(=O)C(F)(F)F)C(=O)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Ubx1325

2. Schembl22236914

3. Hy-150069

4. Cs-0572519

2.3 Create Date

2020-08-12

3 Chemical and Physical Properties

Molecular Formula	C₅₃H₅₉ClF₃N₆O₁₀PS₃
Molecular Weight	1159.7 g/mol
XLogP3	7.6
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	19
Rotatable Bond Count	20
Exact Mass	1158.2833048 g/mol
Monoisotopic Mass	1158.2833048 g/mol
Topological Polar Surface Area	253 Å²
Heavy Atom Count	77
Formal Charge	0
Complexity	2160
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1