6-chloro-3-(3-(4-chloro-3,5-dimethylphenoxy)propyl)-N-(2-(isopentylamino)pyridin-4-ylsulfonyl)-7-(1,3,5-trimethyl-1H-pyrazol-4-yl)-1H-indole-2-carboxamide

ID: ALA3785689

Chembl Id: CHEMBL3785689

PubChem CID: 127031603

Max Phase: Preclinical

Molecular Formula: C36H42Cl2N6O4S

Molecular Weight: 725.74

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc(OCCCc2c(C(=O)NS(=O)(=O)c3ccnc(NCCC(C)C)c3)[nH]c3c(-c4c(C)nn(C)c4C)c(Cl)ccc23)cc(C)c1Cl

Standard InChI:  InChI=1S/C36H42Cl2N6O4S/c1-20(2)12-14-39-30-19-26(13-15-40-30)49(46,47)43-36(45)35-27(9-8-16-48-25-17-21(3)33(38)22(4)18-25)28-10-11-29(37)32(34(28)41-35)31-23(5)42-44(7)24(31)6/h10-11,13,15,17-20,41H,8-9,12,14,16H2,1-7H3,(H,39,40)(H,43,45)

Standard InChI Key:  VNLUUSGOJIHLES-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3785689

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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: 725.74

Molecular Weight (Monoisotopic): 724.2365

AlogP: 8.09

#Rotatable Bonds: 13

Polar Surface Area: 131.00

Molecular Species: ACID

HBA: 8

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 4.18

CX Basic pKa: 3.42

CX LogP: 7.49

CX LogD: 6.90

Aromatic Rings: 5

Heavy Atoms: 49

QED Weighted: 0.10

Np Likeness Score: -0.97

References

1. Pelz NF, Bian Z, Zhao B, Shaw S, Tarr JC, Belmar J, Gregg C, Camper DV, Goodwin CM, Arnold AL, Sensintaffar JL, Friberg A, Rossanese OW, Lee T, Olejniczak ET, Fesik SW..  (2016)  Discovery of 2-Indole-acylsulfonamide Myeloid Cell Leukemia 1 (Mcl-1) Inhibitors Using Fragment-Based Methods.,  59  (5): [PMID:26878343] [10.1021/acs.jmedchem.5b01660]

Source

Source(1):

• Scientific Literature