2-({[(adamantan-1-yl)carbamoyl]methyl}sulfanyl)-N-[1-phenyl-3-(2,4,5-trimethylphenyl)-1H-pyrazol-5-yl]acetamide

ID: ALA4552725

Chembl Id: CHEMBL4552725

PubChem CID: 135185937

Max Phase: Preclinical

Molecular Formula: C32H38N4O2S

Molecular Weight: 542.75

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cc(C)c(-c2cc(NC(=O)CSCC(=O)NC34CC5CC(CC(C5)C3)C4)n(-c3ccccc3)n2)cc1C

Standard InChI:  InChI=1S/C32H38N4O2S/c1-20-9-22(3)27(10-21(20)2)28-14-29(36(35-28)26-7-5-4-6-8-26)33-30(37)18-39-19-31(38)34-32-15-23-11-24(16-32)13-25(12-23)17-32/h4-10,14,23-25H,11-13,15-19H2,1-3H3,(H,33,37)(H,34,38)

Standard InChI Key:  NJMLZLFEPYDIKZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4552725

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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: 542.75

Molecular Weight (Monoisotopic): 542.2715

AlogP: 6.22

#Rotatable Bonds: 8

Polar Surface Area: 76.02

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.51

CX Basic pKa: 1.41

CX LogP: 6.25

CX LogD: 6.25

Aromatic Rings: 3

Heavy Atoms: 39

QED Weighted: 0.35

Np Likeness Score: -1.55

References

1. Wise JG, Nanayakkara AK, Aljowni M, Chen G, De Oliveira MC, Ammerman L, Olengue K, Lippert AR, Vogel PD..  (2019)  Optimizing Targeted Inhibitors of P-Glycoprotein Using Computational and Structure-Guided Approaches.,  62  (23): [PMID:31702922] [10.1021/acs.jmedchem.9b00966]

Source

Source(1):

• Scientific Literature