ID: ALA2430443

Max Phase: Preclinical

Molecular Formula: C23H29N5O

Molecular Weight: 391.52

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccccc1N1CCN(CCCCn2cc(-c3ccccc3)nn2)CC1

Standard InChI:  InChI=1S/C23H29N5O/c1-29-23-12-6-5-11-22(23)27-17-15-26(16-18-27)13-7-8-14-28-19-21(24-25-28)20-9-3-2-4-10-20/h2-6,9-12,19H,7-8,13-18H2,1H3

Standard InChI Key:  YIYVRBYUJQVAJR-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: 391.52

Molecular Weight (Monoisotopic): 391.2372

AlogP: 3.56

#Rotatable Bonds: 8

Polar Surface Area: 46.42

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.02

CX LogP: 4.23

CX LogD: 3.52

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.55

Np Likeness Score: -1.65

References

1. Insua I, Alvarado M, Masaguer CF, Iglesias A, Brea J, Loza MI, Carro L..  (2013)  Synthesis and binding affinity of new 1,4-disubstituted triazoles as potential dopamine D(3) receptor ligands.,  23  (20): [PMID:24012118] [10.1016/j.bmcl.2013.08.047]

2. Keck TM, Banala AK, Slack RD, Burzynski C, Bonifazi A, Okunola-Bakare OM, Moore M, Deschamps JR, Rais R, Slusher BS, Newman AH..  (2015)  Using click chemistry toward novel 1,2,3-triazole-linked dopamine D3 receptor ligands.,  23  (14): [PMID:25650314] [10.1016/j.bmc.2015.01.017]

Source

Source(1):

• Scientific Literature