ID: ALA3585841

Max Phase: Preclinical

Molecular Formula: C18H20N4O2

Molecular Weight: 324.38

Molecule Type: Small molecule

Representations

Canonical SMILES:  NNC(=O)CCCN1C(=O)c2ccccc2NC1c1ccccc1

Standard InChI:  InChI=1S/C18H20N4O2/c19-21-16(23)11-6-12-22-17(13-7-2-1-3-8-13)20-15-10-5-4-9-14(15)18(22)24/h1-5,7-10,17,20H,6,11-12,19H2,(H,21,23)

Standard InChI Key:  FUTBTWGGBOEDFH-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: 324.38

Molecular Weight (Monoisotopic): 324.1586

AlogP: 2.02

#Rotatable Bonds: 5

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: 12.23

CX Basic pKa: 3.27

CX LogP: 2.17

CX LogD: 2.17

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.45

Np Likeness Score: -1.12

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