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2 Drugs in Development

2 Drugs in Development

Synopsis

ACTIVE PHARMA INGREDIENTS

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Also known as: 2291166-56-6, Lacutoclax [inn], Orb2277623, Chembl5314523, Schembl22127368, Schembl30104747

Molecular Formula

C₄₈H₅₅ClN₈O₇S

Molecular Weight

923.5 g/mol

InChI Key

CCDRQWAEZGRMTP-WJOKGBTCSA-N

FDA UNII

PMG5245L91

Lacutoclax is an orally bioavailable inhibitor of the anti-apoptotic protein B-cell lymphoma 2 (Bcl-2), with potential pro-apoptotic and antineoplastic activities. Upon oral administration, lacutoclax targets, binds to and inhibits the activity of Bcl-2. This restores apoptotic processes in tumor cells. Bcl-2 is overexpressed in many cancers and plays an important role in the negative regulation of apoptosis; its expression is associated with increased drug resistance and tumor cell survival.

1 2D Structure

Lacutoclax

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[(12R)-12-methyl-13-oxa-2,4,10-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraen-10-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide

2.1.2 InChI

InChI=1S/C48H55ClN8O7S/c1-31-29-56(44-24-34-13-17-50-45(34)52-47(44)64-31)42-25-37(55-20-18-54(19-21-55)30-35-12-16-48(2,3)27-40(35)33-4-6-36(49)7-5-33)8-10-39(42)46(58)53-65(61,62)38-9-11-41(43(26-38)57(59)60)51-28-32-14-22-63-23-15-32/h4-11,13,17,24-26,31-32,51H,12,14-16,18-23,27-30H2,1-3H3,(H,50,52)(H,53,58)/t31-/m1/s1

2.1.3 InChI Key

CCDRQWAEZGRMTP-WJOKGBTCSA-N

2.2 Other Identifiers

2.2.1 UNII

PMG5245L91

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 2291166-56-6

2. Lacutoclax [inn]

3. Orb2277623

4. Chembl5314523

5. Schembl22127368

6. Schembl30104747

7. Pmg5245l91

8. Bdbm50636460

9. Da-74871

10. Hy-156620

11. Cs-0886444

12. T79852

13. 4-{4-[(4'-chloro-5,5-dimethyl-3,4,5,6-tetrahydro-[1,1'-biphenyl]-2-yl)methyl]piperazin-1-yl}-2-[(3r)-3-methyl-2,3-dihydropyrrolo[3',2':5,6]pyrido[2,3-b][1,4]oxazin-1(6h)-yl]-n-(3-nitro-4-{[(oxan-4-yl)methyl]amino}benzene-1-sulfonyl)benzamide

14. Benzamide, 4-(4-((2-(4-chlorophenyl)-4,4-dimethyl-1-cyclohexen-1-yl)methyl)-1-piperazinyl)-2-((3r)-2,3-dihydro-3-methylpyrrolo(3',2':5,6)pyrido(2,3-b)(1,4)oxazin-1(6h)-yl)-n-((3-nitro-4-(((tetrahydro-2h-pyran-4-yl)methyl)amino)phenyl)sulfonyl)-

2.4 Create Date

2020-08-13

3 Chemical and Physical Properties

Molecular Formula	C₄₈H₅₅ClN₈O₇S
Molecular Weight	923.5 g/mol
XLogP3	8.8
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	12
Rotatable Bond Count	11
Exact Mass	Da
Monoisotopic Mass	Da
Topological Polar Surface Area	186
Heavy Atom Count	65
Formal Charge	0
Complexity	1790
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

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