ID: ALA3585840

Max Phase: Preclinical

Molecular Formula: C17H17ClN4O2

Molecular Weight: 344.80

Molecule Type: Small molecule

Representations

Canonical SMILES:  NNC(=O)CCN1C(=O)c2ccccc2NC1c1ccc(Cl)cc1

Standard InChI:  InChI=1S/C17H17ClN4O2/c18-12-7-5-11(6-8-12)16-20-14-4-2-1-3-13(14)17(24)22(16)10-9-15(23)21-19/h1-8,16,20H,9-10,19H2,(H,21,23)

Standard InChI Key:  XLEOGICALPFXRA-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: 344.80

Molecular Weight (Monoisotopic): 344.1040

AlogP: 2.29

#Rotatable Bonds: 4

Polar Surface Area: 87.46

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.06

CX Basic pKa: 2.97

CX LogP: 2.49

CX LogD: 2.49

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.45

Np Likeness Score: -1.39

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