2-((1-(2-fluorobenzyl)-1H-indol-3-yl)methylene)-5-(4-fluorophenyl)-3-oxo-N-phenyl-3,5-dihydro-2H-thiazolo[3,2-a]pyrimidine-6-carboxamide

ID: ALA5175701

Chembl Id: CHEMBL5175701

PubChem CID: 168272521

Max Phase: Preclinical

Molecular Formula: C35H24F2N4O2S

Molecular Weight: 602.67

Names and Identifiers

Canonical SMILES:  O=C(Nc1ccccc1)C1=CN=c2s/c(=C\c3cn(Cc4ccccc4F)c4ccccc34)c(=O)n2C1c1ccc(F)cc1

Standard InChI:  InChI=1S/C35H24F2N4O2S/c36-25-16-14-22(15-17-25)32-28(33(42)39-26-9-2-1-3-10-26)19-38-35-41(32)34(43)31(44-35)18-24-21-40(30-13-7-5-11-27(24)30)20-23-8-4-6-12-29(23)37/h1-19,21,32H,20H2,(H,39,42)/b31-18-

Standard InChI Key:  OIFOTBQCESRIGW-MNBJERMJSA-N

Alternative Forms

1. Parent:

   

   ALA5175701

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 602.67

Molecular Weight (Monoisotopic): 602.1588

AlogP: 5.77

#Rotatable Bonds: 6

Polar Surface Area: 68.39

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.82

CX Basic pKa: 3.27

CX LogP: 7.70

CX LogD: 7.70

Aromatic Rings: 6

Heavy Atoms: 44

QED Weighted: 0.26

Np Likeness Score: -1.49

References

1. Negi A, Murphy PV..  (2021)  Development of Mcl-1 inhibitors for cancer therapy.,  210  [PMID:33333396] [10.1016/j.ejmech.2020.113038]

Source

Source(1):

• Scientific Literature