2-({[(1,3-benzothiazol-6-yl)carbamoyl]methyl}sulfanyl)-N-[1-phenyl-3-(2,4,5trimethylphenyl)-1H-pyrazol-5-yl]acetamide

ID: ALA4526913

Chembl Id: CHEMBL4526913

PubChem CID: 135185934

Max Phase: Preclinical

Molecular Formula: C29H27N5O2S2

Molecular Weight: 541.70

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cc(C)c(-c2cc(NC(=O)CSCC(=O)Nc3ccc4ncsc4c3)n(-c3ccccc3)n2)cc1C

Standard InChI:  InChI=1S/C29H27N5O2S2/c1-18-11-20(3)23(12-19(18)2)25-14-27(34(33-25)22-7-5-4-6-8-22)32-29(36)16-37-15-28(35)31-21-9-10-24-26(13-21)38-17-30-24/h4-14,17H,15-16H2,1-3H3,(H,31,35)(H,32,36)

Standard InChI Key:  UHBHMCUEAHAUJJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4526913

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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: 541.70

Molecular Weight (Monoisotopic): 541.1606

AlogP: 6.38

#Rotatable Bonds: 8

Polar Surface Area: 88.91

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.44

CX Basic pKa: 2.36

CX LogP: 6.31

CX LogD: 6.31

Aromatic Rings: 5

Heavy Atoms: 38

QED Weighted: 0.24

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