2-amino-6-chloro-3,4-dihydroquinazoline hydrochloride

ID: ALA2436555

Chembl Id: CHEMBL2436555

PubChem CID: 72714727

Max Phase: Preclinical

Molecular Formula: C8H9Cl2N3

Molecular Weight: 181.63

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cl.NC1=Nc2ccc(Cl)cc2CN1

Standard InChI:  InChI=1S/C8H8ClN3.ClH/c9-6-1-2-7-5(3-6)4-11-8(10)12-7;/h1-3H,4H2,(H3,10,11,12);1H

Standard InChI Key:  QFNMPNWOYBWECY-UHFFFAOYSA-N

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: 181.63

Molecular Weight (Monoisotopic): 181.0407

AlogP: 1.39

#Rotatable Bonds: ┄

Polar Surface Area: 50.41

Molecular Species: BASE

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 10.34

CX LogP: 1.08

CX LogD: -0.33

Aromatic Rings: 1

Heavy Atoms: 12

QED Weighted: 0.64

Np Likeness Score: -0.41

References

1. Dukat M, Alix K, Worsham J, Khatri S, Schulte MK..  (2013)  2-Amino-6-chloro-3,4-dihydroquinazoline: A novel 5-HT3 receptor antagonist with antidepressant character.,  23  (21): [PMID:24035337] [10.1016/j.bmcl.2013.08.072]

Source

Source(1):

• Scientific Literature