ID: ALA3588982

Max Phase: Preclinical

Molecular Formula: C26H30N6O

Molecular Weight: 442.57

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccccc1N1CCN(CCCCn2cc(-c3ccc4ncccc4c3)nn2)CC1

Standard InChI:  InChI=1S/C26H30N6O/c1-33-26-9-3-2-8-25(26)31-17-15-30(16-18-31)13-4-5-14-32-20-24(28-29-32)22-10-11-23-21(19-22)7-6-12-27-23/h2-3,6-12,19-20H,4-5,13-18H2,1H3

Standard InChI Key:  DFHPWPGRLKWZOX-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: 442.57

Molecular Weight (Monoisotopic): 442.2481

AlogP: 4.10

#Rotatable Bonds: 8

Polar Surface Area: 59.31

Molecular Species: NEUTRAL

HBA: 7

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.02

CX LogP: 4.39

CX LogD: 3.67

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.38

Np Likeness Score: -1.69

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