ID: ALA3585833

Max Phase: Preclinical

Molecular Formula: C20H20N2O5

Molecular Weight: 368.39

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C20H20N2O5/c1-25-18(23)7-4-10-22-19(13-8-9-16-17(11-13)27-12-26-16)21-15-6-3-2-5-14(15)20(22)24/h2-3,5-6,8-9,11,19,21H,4,7,10,12H2,1H3

Standard InChI Key:  UAFKHKMLMDSULZ-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): 368.1372

AlogP: 2.94

#Rotatable Bonds: 5

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: 3.05

CX LogD: 3.05

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.82

Np Likeness Score: -0.49

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