ID: ALA3585836

Max Phase: Preclinical

Molecular Formula: C21H23ClN2O3

Molecular Weight: 386.88

Molecule Type: Small molecule

Representations

Canonical SMILES:  COC(=O)CCCCCN1C(=O)c2ccccc2NC1c1ccc(Cl)cc1

Standard InChI:  InChI=1S/C21H23ClN2O3/c1-27-19(25)9-3-2-6-14-24-20(15-10-12-16(22)13-11-15)23-18-8-5-4-7-17(18)21(24)26/h4-5,7-8,10-13,20,23H,2-3,6,9,14H2,1H3

Standard InChI Key:  RTJIQNVMLFXIFM-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: 386.88

Molecular Weight (Monoisotopic): 386.1397

AlogP: 4.64

#Rotatable Bonds: 7

Polar Surface Area: 58.64

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.46

CX Basic pKa:

CX LogP: 4.92

CX LogD: 4.92

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.56

Np Likeness Score: -0.75

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