ID: ALA3585835

Max Phase: Preclinical

Molecular Formula: C22H24N2O5

Molecular Weight: 396.44

Molecule Type: Small molecule

Representations

Canonical SMILES:  COC(=O)CCCCCN1C(=O)c2ccccc2NC1c1ccc2c(c1)OCO2

Standard InChI:  InChI=1S/C22H24N2O5/c1-27-20(25)9-3-2-6-12-24-21(15-10-11-18-19(13-15)29-14-28-18)23-17-8-5-4-7-16(17)22(24)26/h4-5,7-8,10-11,13,21,23H,2-3,6,9,12,14H2,1H3

Standard InChI Key:  OJGXGARHMUIPAJ-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: 396.44

Molecular Weight (Monoisotopic): 396.1685

AlogP: 3.72

#Rotatable Bonds: 7

Polar Surface Area: 77.10

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.45

CX Basic pKa:

CX LogP: 3.93

CX LogD: 3.93

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.57

Np Likeness Score: -0.39

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