(2S,4R)-1-((S)-2-(3-(4-((R)-3-(4-(N-(4-(4-((2-(4-chlorophenyl)-5,5-dimethylcyclohex-1-enyl)methyl)piperazin-1-yl)benzoyl)sulfamoyl)-2-(trifluoromethylsulfonyl)phenylamino)-4-(phenylthio)butyl)piperazin-1-yl)-3-oxopropanamido)-3,3-dimethylbutanoyl)-4-hydroxy-N-((S)-1-(4-(4-methylthiazol-5-yl)phenyl)ethyl)pyrrolidine-2-carboxamide

ID: ALA4758948

PubChem CID: 139331481

Max Phase: Preclinical

Molecular Formula: C73H88ClF3N10O10S4

Molecular Weight: 1486.28

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CC(=O)N2CCN(CC[C@H](CSc3ccccc3)Nc3ccc(S(=O)(=O)NC(=O)c4ccc(N5CCN(CC6=C(c7ccc(Cl)cc7)CCC(C)(C)C6)CC5)cc4)cc3S(=O)(=O)C(F)(F)F)CC2)C(C)(C)C)cc1

Standard InChI:  InChI=1S/C73H88ClF3N10O10S4/c1-47(49-13-15-51(16-14-49)66-48(2)78-46-99-66)79-69(92)62-39-57(88)44-87(62)70(93)67(71(3,4)5)81-64(89)41-65(90)86-37-31-83(32-38-86)30-28-55(45-98-58-11-9-8-10-12-58)80-61-26-25-59(40-63(61)100(94,95)73(75,76)77)101(96,97)82-68(91)52-19-23-56(24-20-52)85-35-33-84(34-36-85)43-53-42-72(6,7)29-27-60(53)50-17-21-54(74)22-18-50/h8-26,40,46-47,55,57,62,67,80,88H,27-39,41-45H2,1-7H3,(H,79,92)(H,81,89)(H,82,91)/t47-,55+,57+,62-,67+/m0/s1

Standard InChI Key:  SXPDUCVNMGMWBJ-FMZBIETASA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4758948

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 1486.28

Molecular Weight (Monoisotopic): 1484.5208

AlogP: ┄

#Rotatable Bonds: ┄

Polar Surface Area: ┄

Molecular Species: ┄

HBA: ┄

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): ┄

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: ┄

CX LogD: ┄

Aromatic Rings: ┄

Heavy Atoms: ┄

QED Weighted: ┄

Np Likeness Score: ┄

References

1. Zhang X,Thummuri D,Liu X,Hu W,Zhang P,Khan S,Yuan Y,Zhou D,Zheng G.  (2020)  Discovery of PROTAC BCL-X degraders as potent anticancer agents with low on-target platelet toxicity.,  192  [PMID:32145645] [10.1016/j.ejmech.2020.112186]

Source

Source(1):

• Scientific Literature