ID: ALA100264

Max Phase: Preclinical

Molecular Formula: C18H17ClN4O

Molecular Weight: 340.81

Molecule Type: Small molecule

Representations

Canonical SMILES:  Clc1ccc(Nc2nc(N3CCOCC3)nc3ccccc23)cc1

Standard InChI:  InChI=1S/C18H17ClN4O/c19-13-5-7-14(8-6-13)20-17-15-3-1-2-4-16(15)21-18(22-17)23-9-11-24-12-10-23/h1-8H,9-12H2,(H,20,21,22)

Standard InChI Key:  WDJQOCMHRCDUPP-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

Properties

Molecular Weight: 340.81

Molecular Weight (Monoisotopic): 340.1091

AlogP: 3.86

#Rotatable Bonds: 3

Polar Surface Area: 50.28

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 5.60

CX LogP: 4.63

CX LogD: 4.63

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.78

Np Likeness Score: -1.87

References

1. Jacobs RT, Mauger RC, Ulatowski TG, Aharony D, Buckner CK.  (1995)  Substituted 2,4-diaminoquinazolines and 2,4-diamino-8-alkylpurines as antagonists of the neurokinin-2 (NK2) receptor,  5  (23): [10.1016/0960-894X(95)00502-K]

2. Deng X, Guo L, Xu L, Zhen X, Yu K, Zhao W, Fu W..  (2015)  Discovery of novel potent and selective ligands for 5-HT2A receptor with quinazoline scaffold.,  25  (18): [PMID:26227779] [10.1016/j.bmcl.2015.07.030]

Source

Source(1):

• Scientific Literature