ID: ALA221651

Max Phase: Preclinical

Molecular Formula: C25H25Cl2N3OS

Molecular Weight: 486.47

Molecule Type: Small molecule

Representations

Canonical SMILES:  C#Cc1ccc2cc(C(=O)NCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)sc2c1

Standard InChI:  InChI=1S/C25H25Cl2N3OS/c1-2-18-8-9-19-17-23(32-22(19)16-18)25(31)28-10-3-4-11-29-12-14-30(15-13-29)21-7-5-6-20(26)24(21)27/h1,5-9,16-17H,3-4,10-15H2,(H,28,31)

Standard InChI Key:  NALHLXHZPAAROU-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: 486.47

Molecular Weight (Monoisotopic): 485.1095

AlogP: 5.52

#Rotatable Bonds: 7

Polar Surface Area: 35.58

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 7.33

CX LogP: 5.75

CX LogD: 5.48

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.35

Np Likeness Score: -1.88

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