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

ID: ALA4553676

Chembl Id: CHEMBL4553676

PubChem CID: 135185936

Max Phase: Preclinical

Molecular Formula: C35H34N4O2S

Molecular Weight: 574.75

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C35H34N4O2S/c1-24-19-26(3)30(20-25(24)2)31-21-32(39(38-31)29-17-11-6-12-18-29)36-33(40)22-42-23-34(41)37-35(27-13-7-4-8-14-27)28-15-9-5-10-16-28/h4-21,35H,22-23H2,1-3H3,(H,36,40)(H,37,41)

Standard InChI Key:  RFLDOZBTPRZTHF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4553676

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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: 574.75

Molecular Weight (Monoisotopic): 574.2402

AlogP: 7.04

#Rotatable Bonds: 10

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: 12.32

CX Basic pKa: 1.41

CX LogP: 7.67

CX LogD: 7.67

Aromatic Rings: 5

Heavy Atoms: 42

QED Weighted: 0.19

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