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

ID: ALA4469705

Chembl Id: CHEMBL4469705

PubChem CID: 135185932

Max Phase: Preclinical

Molecular Formula: C32H30N4O2S

Molecular Weight: 534.69

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cc(C)c(-c2cc(NC(=O)CSCC(=O)Nc3ccc4ccccc4c3)n(-c3ccccc3)n2)cc1C

Standard InChI:  InChI=1S/C32H30N4O2S/c1-21-15-23(3)28(16-22(21)2)29-18-30(36(35-29)27-11-5-4-6-12-27)34-32(38)20-39-19-31(37)33-26-14-13-24-9-7-8-10-25(24)17-26/h4-18H,19-20H2,1-3H3,(H,33,37)(H,34,38)

Standard InChI Key:  RZZKGPAJUROKKG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4469705

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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: 534.69

Molecular Weight (Monoisotopic): 534.2089

AlogP: 6.93

#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: 12.47

CX Basic pKa: 1.41

CX LogP: 7.16

CX LogD: 7.16

Aromatic Rings: 5

Heavy Atoms: 39

QED Weighted: 0.23

Np Likeness Score: -1.61

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