ID: ALA3588918

Max Phase: Preclinical

Molecular Formula: C29H29Cl2N5

Molecular Weight: 518.49

Molecule Type: Small molecule

Representations

Canonical SMILES:  Clc1cccc(N2CCN(CCCCc3cn(-c4ccc5c(c4)Cc4ccccc4-5)nn3)CC2)c1Cl

Standard InChI:  InChI=1S/C29H29Cl2N5/c30-27-9-5-10-28(29(27)31)35-16-14-34(15-17-35)13-4-3-7-23-20-36(33-32-23)24-11-12-26-22(19-24)18-21-6-1-2-8-25(21)26/h1-2,5-6,8-12,19-20H,3-4,7,13-18H2

Standard InChI Key:  TZFNGJBTMKSJFD-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: 518.49

Molecular Weight (Monoisotopic): 517.1800

AlogP: 6.29

#Rotatable Bonds: 7

Polar Surface Area: 37.19

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 7.41

CX LogP: 7.38

CX LogD: 7.08

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.24

Np Likeness Score: -1.56

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