(2S,4R)-1-((S)-2-(3-(2-(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)ethoxy)propanamido)-3,3-dimethylbutanoyl)-4-hydroxy-N-((S)-1-(4-(4-methylthiazol-5-yl)phenyl)ethyl)pyrrolidine-2-carboxamide

ID: ALA4745292

PubChem CID: 162649164

Max Phase: Preclinical

Molecular Formula: C75H94ClF3N10O10S4

Molecular Weight: 1516.35

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)CCOCCN2CCN(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/C75H94ClF3N10O10S4/c1-50(52-13-15-54(16-14-52)68-51(2)80-49-101-68)81-71(93)65-43-60(90)47-89(65)72(94)69(73(3,4)5)83-67(91)29-41-99-42-40-86-34-32-85(33-35-86)31-28-58(48-100-61-11-9-8-10-12-61)82-64-26-25-62(44-66(64)102(95,96)75(77,78)79)103(97,98)84-70(92)55-19-23-59(24-20-55)88-38-36-87(37-39-88)46-56-45-74(6,7)30-27-63(56)53-17-21-57(76)22-18-53/h8-26,44,49-50,58,60,65,69,82,90H,27-43,45-48H2,1-7H3,(H,81,93)(H,83,91)(H,84,92)/t50-,58+,60+,65-,69+/m0/s1

Standard InChI Key:  NLWOQGWFAZXXJL-CBUJMEDQSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4745292

   ---

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: 1516.35

Molecular Weight (Monoisotopic): 1514.5678

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