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

ID: ALA4438522

Chembl Id: CHEMBL4438522

PubChem CID: 135185931

Max Phase: Preclinical

Molecular Formula: C29H29FN4O2S

Molecular Weight: 516.64

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cc(C)c(-c2cc(NC(=O)CSCC(=O)NCc3ccc(F)cc3)n(-c3ccccc3)n2)cc1C

Standard InChI:  InChI=1S/C29H29FN4O2S/c1-19-13-21(3)25(14-20(19)2)26-15-27(34(33-26)24-7-5-4-6-8-24)32-29(36)18-37-17-28(35)31-16-22-9-11-23(30)12-10-22/h4-15H,16-18H2,1-3H3,(H,31,35)(H,32,36)

Standard InChI Key:  WNBCWNUHZQIEPY-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4438522

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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: 516.64

Molecular Weight (Monoisotopic): 516.1995

AlogP: 5.59

#Rotatable Bonds: 9

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: 12.50

CX Basic pKa: 1.41

CX LogP: 6.02

CX LogD: 6.02

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.30

Np Likeness Score: -1.94

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