2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-phenyl-5-(2,4,5-trimethylphenyl)-pyrazol-3-yl]acetamide

ID: ALA4475388

Chembl Id: CHEMBL4475388

PubChem CID: 17555821

Max Phase: Preclinical

Molecular Formula: C25H26N6OS

Molecular Weight: 458.59

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cc(C)c(-c2cc(NC(=O)CSc3n[nH]c(C4CC4)n3)n(-c3ccccc3)n2)cc1C

Standard InChI:  InChI=1S/C25H26N6OS/c1-15-11-17(3)20(12-16(15)2)21-13-22(31(30-21)19-7-5-4-6-8-19)26-23(32)14-33-25-27-24(28-29-25)18-9-10-18/h4-8,11-13,18H,9-10,14H2,1-3H3,(H,26,32)(H,27,28,29)

Standard InChI Key:  DBAZHNMKICPZRD-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4475388

   2-[(5-cyclopropyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-phenyl-5-(2,4,5-trimethylphenyl)pyrazol-3-yl]acetamide

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: 458.59

Molecular Weight (Monoisotopic): 458.1889

AlogP: 5.19

#Rotatable Bonds: 7

Polar Surface Area: 88.49

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.86

CX Basic pKa: 1.58

CX LogP: 6.15

CX LogD: 6.14

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.37

Np Likeness Score: -2.03

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