(R)-4-amino-6-(4-(5-chloro-4-oxo-3-(thiophen-2-yl)-3,4-dihydroquinazolin-2-yl)thiazolidin-3-yl)pyrimidine-5-carbonitrile

ID: ALA5279820

Chembl Id: CHEMBL5279820

Max Phase: Preclinical

Molecular Formula: C20H14ClN7OS2

Molecular Weight: 467.97

Names and Identifiers

Canonical SMILES:  N#Cc1c(N)ncnc1N1CSC[C@H]1c1nc2cccc(Cl)c2c(=O)n1-c1cccs1

Standard InChI:  InChI=1S/C20H14ClN7OS2/c21-12-3-1-4-13-16(12)20(29)28(15-5-2-6-31-15)19(26-13)14-8-30-10-27(14)18-11(7-22)17(23)24-9-25-18/h1-6,9,14H,8,10H2,(H2,23,24,25)/t14-/m0/s1

Standard InChI Key:  ZGWOQMKRSVYPJK-AWEZNQCLSA-N

Alternative Forms

1. Parent:

   

   ALA5279820

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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: 467.97

Molecular Weight (Monoisotopic): 467.0390

AlogP: 3.60

#Rotatable Bonds: 3

Polar Surface Area: 113.72

Molecular Species: NEUTRAL

HBA: 10

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.42

CX LogP: 3.76

CX LogD: 3.76

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.49

Np Likeness Score: -1.39

References

1. Plescia F, Maggio B, Daidone G, Raffa D..  (2021)  4-(3H)-quinazolinones N-3 substituted with a five membered heterocycle: A promising scaffold towards bioactive molecules.,  213  [PMID:33309162] [10.1016/j.ejmech.2020.113070]

Source

Source(1):

• Scientific Literature