ID: ALA3589652

Max Phase: Preclinical

Molecular Formula: C28H29Cl2N3O2

Molecular Weight: 510.46

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(NCCC(O)CN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc2c(c1)-c1ccccc1C2

Standard InChI:  InChI=1S/C28H29Cl2N3O2/c29-25-6-3-7-26(27(25)30)33-14-12-32(13-15-33)18-22(34)10-11-31-28(35)21-9-8-20-16-19-4-1-2-5-23(19)24(20)17-21/h1-9,17,22,34H,10-16,18H2,(H,31,35)

Standard InChI Key:  UXVSPCRUHCDGHS-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: 510.46

Molecular Weight (Monoisotopic): 509.1637

AlogP: 4.87

#Rotatable Bonds: 7

Polar Surface Area: 55.81

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 6.95

CX LogP: 5.21

CX LogD: 5.08

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.37

Np Likeness Score: -0.99

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