ID: ALA182721

Max Phase: Preclinical

Molecular Formula: C23H26N4

Molecular Weight: 358.49

Molecule Type: Small molecule

Representations

Canonical SMILES:  c1ccc2c(N3CCN(CCc4ccc5c(c4)NCN5)CC3)cccc2c1

Standard InChI:  InChI=1S/C23H26N4/c1-2-6-20-19(4-1)5-3-7-23(20)27-14-12-26(13-15-27)11-10-18-8-9-21-22(16-18)25-17-24-21/h1-9,16,24-25H,10-15,17H2

Standard InChI Key:  XCKMSIBEVNAANY-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: 358.49

Molecular Weight (Monoisotopic): 358.2157

AlogP: 4.00

#Rotatable Bonds: 4

Polar Surface Area: 30.54

Molecular Species: BASE

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.55

CX LogP: 3.82

CX LogD: 2.63

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.74

Np Likeness Score: -0.82

References

1. Tomić M, Kundaković M, Butorović B, Janać B, Andrić D, Roglić G, Ignjatović D, Kostić-Rajacić S..  (2004)  Pharmacological evaluation of selected arylpiperazines with atypical antipsychotic potential.,  14  (16): [PMID:15261283] [10.1016/j.bmcl.2004.06.005]

Source

Source(1):

• Scientific Literature