ID: ALA3588921

Max Phase: Preclinical

Molecular Formula: C30H33N5O

Molecular Weight: 479.63

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccccc1N1CCN(CCCCn2cc(-c3ccc4c(c3)Cc3ccccc3-4)nn2)CC1

Standard InChI:  InChI=1S/C30H33N5O/c1-36-30-11-5-4-10-29(30)34-18-16-33(17-19-34)14-6-7-15-35-22-28(31-32-35)24-12-13-27-25(21-24)20-23-8-2-3-9-26(23)27/h2-5,8-13,21-22H,6-7,14-20H2,1H3

Standard InChI Key:  FZFIBSDQQKUERM-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: 479.63

Molecular Weight (Monoisotopic): 479.2685

AlogP: 5.13

#Rotatable Bonds: 8

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: 6.00

CX LogD: 5.28

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.29

Np Likeness Score: -1.32

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