ID: ALA3588919

Max Phase: Preclinical

Molecular Formula: C24H26Cl2N6

Molecular Weight: 469.42

Molecule Type: Small molecule

Representations

Canonical SMILES:  Clc1cccc(N2CCN(CCCCc3cn(-c4ccc5[nH]ccc5c4)nn3)CC2)c1Cl

Standard InChI:  InChI=1S/C24H26Cl2N6/c25-21-5-3-6-23(24(21)26)31-14-12-30(13-15-31)11-2-1-4-19-17-32(29-28-19)20-7-8-22-18(16-20)9-10-27-22/h3,5-10,16-17,27H,1-2,4,11-15H2

Standard InChI Key:  MMWBGBOMWXSDFR-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: 469.42

Molecular Weight (Monoisotopic): 468.1596

AlogP: 5.20

#Rotatable Bonds: 7

Polar Surface Area: 52.98

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 7.41

CX LogP: 5.72

CX LogD: 5.41

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.38

Np Likeness Score: -1.82

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