ID: ALA221897

Max Phase: Preclinical

Molecular Formula: C26H32Cl2N6O

Molecular Weight: 515.49

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1c(C(=O)NCCCCCN2CCN(c3cccc(Cl)c3Cl)CC2)nnn1Cc1ccccc1

Standard InChI:  InChI=1S/C26H32Cl2N6O/c1-20-25(30-31-34(20)19-21-9-4-2-5-10-21)26(35)29-13-6-3-7-14-32-15-17-33(18-16-32)23-12-8-11-22(27)24(23)28/h2,4-5,8-12H,3,6-7,13-19H2,1H3,(H,29,35)

Standard InChI Key:  FYHDUYJHKIWKCX-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: 515.49

Molecular Weight (Monoisotopic): 514.2015

AlogP: 4.66

#Rotatable Bonds: 10

Polar Surface Area: 66.29

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.50

CX Basic pKa: 7.61

CX LogP: 5.39

CX LogD: 4.97

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.40

Np Likeness Score: -1.96

References

1. Salama I, Hocke C, Utz W, Prante O, Boeckler F, Hübner H, Kuwert T, Gmeiner P..  (2007)  Structure-selectivity investigations of D2-like receptor ligands by CoMFA and CoMSIA guiding the discovery of D3 selective PET radioligands.,  50  (3): [PMID:17266201] [10.1021/jm0611152]

Source

Source(1):

• Scientific Literature