ID: ALA3588983

Max Phase: Preclinical

Molecular Formula: C29H33N5O

Molecular Weight: 467.62

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccccc1N1CCN(CCCCn2cc(-c3ccc(-c4ccccc4)cc3)nn2)CC1

Standard InChI:  InChI=1S/C29H33N5O/c1-35-29-12-6-5-11-28(29)33-21-19-32(20-22-33)17-7-8-18-34-23-27(30-31-34)26-15-13-25(14-16-26)24-9-3-2-4-10-24/h2-6,9-16,23H,7-8,17-22H2,1H3

Standard InChI Key:  ATOMZLGTVBAGNB-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: 467.62

Molecular Weight (Monoisotopic): 467.2685

AlogP: 5.22

#Rotatable Bonds: 9

Polar Surface Area: 46.42

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 8.02

CX LogP: 5.88

CX LogD: 5.16

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.32

Np Likeness Score: -1.40

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