ID: ALA3585839

Max Phase: Preclinical

Molecular Formula: C18H18N4O4

Molecular Weight: 354.37

Molecule Type: Small molecule

Representations

Canonical SMILES:  NNC(=O)CCN1C(=O)c2ccccc2NC1c1ccc2c(c1)OCO2

Standard InChI:  InChI=1S/C18H18N4O4/c19-21-16(23)7-8-22-17(11-5-6-14-15(9-11)26-10-25-14)20-13-4-2-1-3-12(13)18(22)24/h1-6,9,17,20H,7-8,10,19H2,(H,21,23)

Standard InChI Key:  AVCIQLBYDUPNKG-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: 354.37

Molecular Weight (Monoisotopic): 354.1328

AlogP: 1.36

#Rotatable Bonds: 4

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: 11.94

CX Basic pKa: 2.97

CX LogP: 1.51

CX LogD: 1.51

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.43

Np Likeness Score: -0.94

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