ID: ALA373873

Max Phase: Preclinical

Molecular Formula: C25H30Cl2N6O

Molecular Weight: 501.46

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1c(C(=O)NCCCCN2CCN(c3cccc(Cl)c3Cl)CC2)nnn1Cc1ccccc1

Standard InChI:  InChI=1S/C25H30Cl2N6O/c1-19-24(29-30-33(19)18-20-8-3-2-4-9-20)25(34)28-12-5-6-13-31-14-16-32(17-15-31)22-11-7-10-21(26)23(22)27/h2-4,7-11H,5-6,12-18H2,1H3,(H,28,34)

Standard InChI Key:  AARWRAFDYZSYPD-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: 501.46

Molecular Weight (Monoisotopic): 500.1858

AlogP: 4.27

#Rotatable Bonds: 9

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: 7.33

CX LogP: 4.95

CX LogD: 4.68

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.44

Np Likeness Score: -2.05

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]

2. Möller D, Salama I, Kling RC, Hübner H, Gmeiner P..  (2015)  1,4-Disubstituted aromatic piperazines with high 5-HT2A/D2 selectivity: Quantitative structure-selectivity investigations, docking, synthesis and biological evaluation.,  23  (18): [PMID:26299826] [10.1016/j.bmc.2015.07.050]

Source

Source(1):

• Scientific Literature