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

ID: ALA4568985

Chembl Id: CHEMBL4568985

PubChem CID: 135185944

Max Phase: Preclinical

Molecular Formula: C31H34N4O5S

Molecular Weight: 574.70

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc(NC(=O)CSCC(=O)Nc2cc(-c3cc(C)c(C)cc3C)nn2-c2ccccc2)cc(OC)c1OC

Standard InChI:  InChI=1S/C31H34N4O5S/c1-19-12-21(3)24(13-20(19)2)25-16-28(35(34-25)23-10-8-7-9-11-23)33-30(37)18-41-17-29(36)32-22-14-26(38-4)31(40-6)27(15-22)39-5/h7-16H,17-18H2,1-6H3,(H,32,36)(H,33,37)

Standard InChI Key:  RTKJPHWZBQIUQR-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4568985

   ---

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: 574.70

Molecular Weight (Monoisotopic): 574.2250

AlogP: 5.80

#Rotatable Bonds: 11

Polar Surface Area: 103.71

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.46

CX Basic pKa: 1.41

CX LogP: 5.70

CX LogD: 5.70

Aromatic Rings: 4

Heavy Atoms: 41

QED Weighted: 0.23

Np Likeness Score: -1.43

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