ID: ALA3585838

Max Phase: Preclinical

Molecular Formula: C17H18N4O2

Molecular Weight: 310.36

Molecule Type: Small molecule

Representations

Canonical SMILES:  NNC(=O)CCN1C(=O)c2ccccc2NC1c1ccccc1

Standard InChI:  InChI=1S/C17H18N4O2/c18-20-15(22)10-11-21-16(12-6-2-1-3-7-12)19-14-9-5-4-8-13(14)17(21)23/h1-9,16,19H,10-11,18H2,(H,20,22)

Standard InChI Key:  GLVFDUUGWHVGPR-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: 310.36

Molecular Weight (Monoisotopic): 310.1430

AlogP: 1.63

#Rotatable Bonds: 4

Polar Surface Area: 87.46

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.24

CX Basic pKa: 2.97

CX LogP: 1.88

CX LogD: 1.88

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.45

Np Likeness Score: -1.19

References

1. Khattab SN, Haiba NS, Asal AM, Bekhit AA, Amer A, Abdel-Rahman HM, El-Faham A..  (2015)  Synthesis and evaluation of quinazoline amino acid derivatives as mono amine oxidase (MAO) inhibitors.,  23  (13): [PMID:25922182] [10.1016/j.bmc.2015.04.021]

Source

Source(1):

• Scientific Literature