ID: ALA1933857

Max Phase: Preclinical

Molecular Formula: C21H22ClN3O2

Molecular Weight: 347.42

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cl.O=C(c1cc(=O)c2ccccc2[nH]1)N1CCN(Cc2ccccc2)CC1

Standard InChI:  InChI=1S/C21H21N3O2.ClH/c25-20-14-19(22-18-9-5-4-8-17(18)20)21(26)24-12-10-23(11-13-24)15-16-6-2-1-3-7-16;/h1-9,14H,10-13,15H2,(H,22,25);1H

Standard InChI Key:  XHRAKZFYNQSRMT-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: 347.42

Molecular Weight (Monoisotopic): 347.1634

AlogP: 2.49

#Rotatable Bonds: 3

Polar Surface Area: 56.41

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.28

CX Basic pKa: 6.26

CX LogP: 2.79

CX LogD: 2.76

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.79

Np Likeness Score: -1.07

References

1. Nagy K, Plangár I, Tuka B, Gellért L, Varga D, Demeter I, Farkas T, Kis Z, Marosi M, Zádori D, Klivényi P, Fülöp F, Szatmári I, Vécsei L, Toldi J..  (2011)  Synthesis and biological effects of some kynurenic acid analogs.,  19  (24): [PMID:22079867] [10.1016/j.bmc.2011.10.029]

Source

Source(1):

• Scientific Literature