ID: ALA3353895

Max Phase: Preclinical

Molecular Formula: C23H29N5O

Molecular Weight: 391.52

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccccc1N1CCN(CCCCc2cn(-c3ccccc3)nn2)CC1

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

Standard InChI Key:  ADUUVPPWHWVJFK-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: 3.42

#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: 7.98

CX LogP: 4.25

CX LogD: 3.57

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.55

Np Likeness Score: -1.73

References

1. Peng X, Wang Q, Mishra Y, Xu J, Reichert DE, Malik M, Taylor M, Luedtke RR, Mach RH..  (2015)  Synthesis, pharmacological evaluation and molecular modeling studies of triazole containing dopamine D3 receptor ligands.,  25  (3): [PMID:25556097] [10.1016/j.bmcl.2014.12.023]

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