ID: ALA3588981

Max Phase: Preclinical

Molecular Formula: C25H30N6O

Molecular Weight: 430.56

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccccc1N1CCN(CCCCn2cc(-c3ccc4[nH]ccc4c3)nn2)CC1

Standard InChI:  InChI=1S/C25H30N6O/c1-32-25-7-3-2-6-24(25)30-16-14-29(15-17-30)12-4-5-13-31-19-23(27-28-31)20-8-9-22-21(18-20)10-11-26-22/h2-3,6-11,18-19,26H,4-5,12-17H2,1H3

Standard InChI Key:  YZNCNHWANPBHMC-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: 430.56

Molecular Weight (Monoisotopic): 430.2481

AlogP: 4.04

#Rotatable Bonds: 8

Polar Surface Area: 62.21

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.02

CX LogP: 4.33

CX LogD: 3.62

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.43

Np Likeness Score: -1.53

References

1. 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