(2S,4R)-1-((S)-2-(8-(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)-8-oxooctanamido)-3,3-dimethylbutanoyl)-4-hydroxy-N-((S)-1-(4-(4-methylthiazol-5-yl)phenyl)ethyl)pyrrolidine-2-carboxamide

ID: ALA4741370

PubChem CID: 156692496

Max Phase: Preclinical

Molecular Formula: C78H98ClF3N10O10S4

Molecular Weight: 1556.42

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)CCCCCCC(=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/C78H98ClF3N10O10S4/c1-52(54-19-21-56(22-20-54)71-53(2)83-51-104-71)84-74(97)67-45-62(93)49-92(67)75(98)72(76(3,4)5)86-69(94)17-13-8-9-14-18-70(95)91-43-37-88(38-44-91)36-34-60(50-103-63-15-11-10-12-16-63)85-66-32-31-64(46-68(66)105(99,100)78(80,81)82)106(101,102)87-73(96)57-25-29-61(30-26-57)90-41-39-89(40-42-90)48-58-47-77(6,7)35-33-65(58)55-23-27-59(79)28-24-55/h10-12,15-16,19-32,46,51-52,60,62,67,72,85,93H,8-9,13-14,17-18,33-45,47-50H2,1-7H3,(H,84,97)(H,86,94)(H,87,96)/t52-,60+,62+,67-,72+/m0/s1

Standard InChI Key:  DKBAKHBUQPFQDO-PXKQGBTKSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4741370

   ---

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: 1556.42

Molecular Weight (Monoisotopic): 1554.5991

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