5-bromo-N-(3-((2-oxo-2-((1-phenyl-3-(2,4,5-trimethylphenyl)-1H-pyrazol-5-yl)amino)ethyl)thio)phenyl)nicotinamide

ID: ALA4446420

Chembl Id: CHEMBL4446420

PubChem CID: 146422024

Max Phase: Preclinical

Molecular Formula: C32H28BrN5O2S

Molecular Weight: 626.58

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cc(C)c(-c2cc(NC(=O)CSc3cccc(NC(=O)c4cncc(Br)c4)c3)n(-c3ccccc3)n2)cc1C

Standard InChI:  InChI=1S/C32H28BrN5O2S/c1-20-12-22(3)28(13-21(20)2)29-16-30(38(37-29)26-9-5-4-6-10-26)36-31(39)19-41-27-11-7-8-25(15-27)35-32(40)23-14-24(33)18-34-17-23/h4-18H,19H2,1-3H3,(H,35,40)(H,36,39)

Standard InChI Key:  BRQKWGBEIKPKER-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4446420

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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: 626.58

Molecular Weight (Monoisotopic): 625.1147

AlogP: 7.61

#Rotatable Bonds: 8

Polar Surface Area: 88.91

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.49

CX Basic pKa: 2.27

CX LogP: 7.59

CX LogD: 7.59

Aromatic Rings: 5

Heavy Atoms: 41

QED Weighted: 0.17

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