ID: ALA3585842

Max Phase: Preclinical

Molecular Formula: C19H20N4O4

Molecular Weight: 368.39

Molecule Type: Small molecule

Representations

Canonical SMILES:  NNC(=O)CCCN1C(=O)c2ccccc2NC1c1ccc2c(c1)OCO2

Standard InChI:  InChI=1S/C19H20N4O4/c20-22-17(24)6-3-9-23-18(12-7-8-15-16(10-12)27-11-26-15)21-14-5-2-1-4-13(14)19(23)25/h1-2,4-5,7-8,10,18,21H,3,6,9,11,20H2,(H,22,24)

Standard InChI Key:  NUJBATKKAFINQJ-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: 368.39

Molecular Weight (Monoisotopic): 368.1485

AlogP: 1.75

#Rotatable Bonds: 5

Polar Surface Area: 105.92

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.03

CX Basic pKa: 3.27

CX LogP: 1.80

CX LogD: 1.80

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.42

Np Likeness Score: -0.89

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