(S)(S)-2-(2-(1-([1,1'-Biphenyl]-4-yl)-5-methoxy-2-methyl-1H-indol-3-yl)acetamido)-N-((4-methoxyphenyl)sulfonyl)-3-phenylpropanamide

ID: ALA4098468

PubChem CID: 137661597

Max Phase: Preclinical

Molecular Formula: C40H37N3O6S

Molecular Weight: 687.82

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(S(=O)(=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)Cc2c(C)n(-c3ccc(-c4ccccc4)cc3)c3ccc(OC)cc23)cc1

Standard InChI:  InChI=1S/C40H37N3O6S/c1-27-35(36-25-33(49-3)20-23-38(36)43(27)31-16-14-30(15-17-31)29-12-8-5-9-13-29)26-39(44)41-37(24-28-10-6-4-7-11-28)40(45)42-50(46,47)34-21-18-32(48-2)19-22-34/h4-23,25,37H,24,26H2,1-3H3,(H,41,44)(H,42,45)/t37-/m0/s1

Standard InChI Key:  RVELPQFQFFFRHM-QNGWXLTQSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA4098468

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 687.82

Molecular Weight (Monoisotopic): 687.2403

AlogP: 6.40

#Rotatable Bonds: 12

Polar Surface Area: 115.73

Molecular Species: ACID

HBA: 7

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 4.04

CX Basic pKa: ┄

CX LogP: 7.03

CX LogD: 6.09

Aromatic Rings: 6

Heavy Atoms: 50

QED Weighted: 0.15

Np Likeness Score: -0.75

References

1. Xu G, Liu T, Zhou Y, Yang X, Fang H..  (2017)  1-Phenyl-1H-indole derivatives as a new class of Bcl-2/Mcl-1 dual inhibitors: Design, synthesis, and preliminary biological evaluation.,  25  (20): [PMID:28866374] [10.1016/j.bmc.2017.08.024]

Source

Source(1):

• Scientific Literature