3-(3-(tert-butylthio)-1-(4-chlorobenzyl)-5-isopropyl-2,3-dihydro-1H-inden-2-yl)-2,2-dimethylpropanoic acid

ID: ALA3960997

Chembl Id: CHEMBL3960997

PubChem CID: 134155071

Max Phase: Preclinical

Molecular Formula: C28H37ClO2S

Molecular Weight: 473.12

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)c1ccc2c(c1)C(SC(C)(C)C)C(CC(C)(C)C(=O)O)C2Cc1ccc(Cl)cc1

Standard InChI:  InChI=1S/C28H37ClO2S/c1-17(2)19-10-13-21-22(14-18-8-11-20(29)12-9-18)24(16-28(6,7)26(30)31)25(23(21)15-19)32-27(3,4)5/h8-13,15,17,22,24-25H,14,16H2,1-7H3,(H,30,31)

Standard InChI Key:  SYLBCYQWXLWMGW-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3960997

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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: 473.12

Molecular Weight (Monoisotopic): 472.2203

AlogP: 8.49

#Rotatable Bonds: 7

Polar Surface Area: 37.30

Molecular Species: ACID

HBA: 2

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 4.50

CX Basic pKa: ┄

CX LogP: 8.77

CX LogD: 5.97

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.44

Np Likeness Score: 0.22

References

1. Korzhnev DM, Hadden MK..  (2016)  Targeting the Translesion Synthesis Pathway for the Development of Anti-Cancer Chemotherapeutics.,  59  (20): [PMID:27362876] [10.1021/acs.jmedchem.6b00596]

Source

Source(1):

• Scientific Literature