ID: ALA2333732

Max Phase: Preclinical

Molecular Formula: C20H21ClN4O

Molecular Weight: 368.87

Molecule Type: Small molecule

Representations

Canonical SMILES:  Oc1ccc(N2CCN(Cc3cnn(-c4ccc(Cl)cc4)c3)CC2)cc1

Standard InChI:  InChI=1S/C20H21ClN4O/c21-17-1-3-19(4-2-17)25-15-16(13-22-25)14-23-9-11-24(12-10-23)18-5-7-20(26)8-6-18/h1-8,13,15,26H,9-12,14H2

Standard InChI Key:  HBGSAORKQHKGPY-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: 368.87

Molecular Weight (Monoisotopic): 368.1404

AlogP: 3.55

#Rotatable Bonds: 4

Polar Surface Area: 44.53

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.30

CX Basic pKa: 6.96

CX LogP: 4.04

CX LogD: 3.90

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.76

Np Likeness Score: -1.82

References

1. Gomes TF, Pompeu TE, Rodrigues DA, Noël F, Menegatti R, Andrade CH, Sabino JR, Gil ES, Dalla Costa T, Betti AH, Antonio CB, Rates SM, Fraga CA, Barreiro EJ, de Oliveira V..  (2013)  Biotransformation of LASSBio-579 and pharmacological evaluation of p-hydroxylated metabolite a N-phenylpiperazine antipsychotic lead compound.,  62  [PMID:23353740] [10.1016/j.ejmech.2012.08.011]

Source

Source(1):

• Scientific Literature