2-[2-(9H-fluoren-2-yl)-2-oxo-ethyl]sulfanyl-N-[2-phenyl-5-(2,4,5-trimethylphenyl)pyrazol-3-yl]acetamide

ID: ALA4476464

Chembl Id: CHEMBL4476464

PubChem CID: 135185942

Max Phase: Preclinical

Molecular Formula: C35H31N3O2S

Molecular Weight: 557.72

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cc(C)c(-c2cc(NC(=O)CSCC(=O)c3ccc4c(c3)Cc3ccccc3-4)n(-c3ccccc3)n2)cc1C

Standard InChI:  InChI=1S/C35H31N3O2S/c1-22-15-24(3)31(16-23(22)2)32-19-34(38(37-32)28-10-5-4-6-11-28)36-35(40)21-41-20-33(39)26-13-14-30-27(18-26)17-25-9-7-8-12-29(25)30/h4-16,18-19H,17,20-21H2,1-3H3,(H,36,40)

Standard InChI Key:  CJIOSPRHOPVRKJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4476464

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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: 557.72

Molecular Weight (Monoisotopic): 557.2137

AlogP: 7.59

#Rotatable Bonds: 8

Polar Surface Area: 63.99

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.50

CX Basic pKa: 1.41

CX LogP: 8.26

CX LogD: 8.26

Aromatic Rings: 5

Heavy Atoms: 41

QED Weighted: 0.20

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