6-(3,5-Dimethylisoxazol-4-yl)-3-methyl-3,4-dihydroquinazolin-2(1H)-one

ID: ALA1828978

Chembl Id: CHEMBL1828978

PubChem CID: 39791103

Max Phase: Preclinical

Molecular Formula: C14H15N3O2

Molecular Weight: 257.29

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1noc(C)c1-c1ccc2c(c1)CN(C)C(=O)N2

Standard InChI:  InChI=1S/C14H15N3O2/c1-8-13(9(2)19-16-8)10-4-5-12-11(6-10)7-17(3)14(18)15-12/h4-6H,7H2,1-3H3,(H,15,18)

Standard InChI Key:  DRKGLYHLBGWKHL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1828978

   6-(3,5-Dimethyl-1,2-oxazol-4-yl)-3-methyl-1,4-dihydroquinazolin-2-one

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 257.29

Molecular Weight (Monoisotopic): 257.1164

AlogP: 2.94

#Rotatable Bonds: 1

Polar Surface Area: 58.37

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.74

CX Basic pKa: 1.42

CX LogP: 1.42

CX LogD: 1.42

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.85

Np Likeness Score: -0.94

References

1. Hewings DS, Wang M, Philpott M, Fedorov O, Uttarkar S, Filippakopoulos P, Picaud S, Vuppusetty C, Marsden B, Knapp S, Conway SJ, Heightman TD..  (2011)  3,5-dimethylisoxazoles act as acetyl-lysine-mimetic bromodomain ligands.,  54  (19): [PMID:21851057] [10.1021/jm200640v]

2. Vaidergorn MM, da Silva Emery F, Ganesan A..  (2021)  From Hit Seeking to Magic Bullets: The Successful Union of Epigenetic and Fragment Based Drug Discovery (EPIDD + FBDD).,  64  (19.0): [PMID:34591474] [10.1021/acs.jmedchem.1c00787]

Source

Source(1):

• Scientific Literature