(S)-2-((1-benzyl-1H-indol-3-yl)methylene)-3-oxo-N,5-diphenyl-3,5-dihydro-2H-thiazolo[3,2-a]pyrimidine-6-carboxamide

ID: ALA5203252

Chembl Id: CHEMBL5203252

PubChem CID: 168293011

Max Phase: Preclinical

Molecular Formula: C35H26N4O2S

Molecular Weight: 566.69

Names and Identifiers

Canonical SMILES:  O=C(Nc1ccccc1)C1=CN=c2s/c(=C\c3cn(Cc4ccccc4)c4ccccc34)c(=O)n2[C@H]1c1ccccc1

Standard InChI:  InChI=1S/C35H26N4O2S/c40-33(37-27-16-8-3-9-17-27)29-21-36-35-39(32(29)25-14-6-2-7-15-25)34(41)31(42-35)20-26-23-38(22-24-12-4-1-5-13-24)30-19-11-10-18-28(26)30/h1-21,23,32H,22H2,(H,37,40)/b31-20-/t32-/m0/s1

Standard InChI Key:  FGLVLXDXUNBIQC-KFKSRMPPSA-N

Alternative Forms

1. Parent:

   

   ALA5203252

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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: 566.69

Molecular Weight (Monoisotopic): 566.1776

AlogP: 5.49

#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: 3.65

CX LogP: 7.41

CX LogD: 7.41

Aromatic Rings: 6

Heavy Atoms: 42

QED Weighted: 0.29

Np Likeness Score: -1.15

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