(R)-4-amino-6-(4-(5-chloro-3-(1-methyl-1H-pyrazol-5-yl)-4-oxo-3,4-dihydroquinazolin-2-yl)thiazolidin-3-yl)pyrimidine-5-carbonitrile

ID: ALA5281174

Chembl Id: CHEMBL5281174

Max Phase: Preclinical

Molecular Formula: C20H16ClN9OS

Molecular Weight: 465.93

Names and Identifiers

Canonical SMILES:  Cn1nccc1-n1c([C@@H]2CSCN2c2ncnc(N)c2C#N)nc2cccc(Cl)c2c1=O

Standard InChI:  InChI=1S/C20H16ClN9OS/c1-28-15(5-6-26-28)30-19(27-13-4-2-3-12(21)16(13)20(30)31)14-8-32-10-29(14)18-11(7-22)17(23)24-9-25-18/h2-6,9,14H,8,10H2,1H3,(H2,23,24,25)/t14-/m0/s1

Standard InChI Key:  ODXCALFCFKOJLD-AWEZNQCLSA-N

Alternative Forms

1. Parent:

   

   ALA5281174

   ---

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: 465.93

Molecular Weight (Monoisotopic): 465.0887

AlogP: 2.27

#Rotatable Bonds: 3

Polar Surface Area: 131.54

Molecular Species: NEUTRAL

HBA: 11

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.43

CX LogP: 2.33

CX LogD: 2.33

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.48

Np Likeness Score: -1.42

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