ID: ALA374537

Max Phase: Preclinical

Molecular Formula: C24H24Cl2N4OS

Molecular Weight: 487.46

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C24H24Cl2N4OS/c25-19-4-3-5-20(23(19)26)30-12-10-29(11-13-30)9-2-1-8-28-24(31)22-15-18-7-6-17(16-27)14-21(18)32-22/h3-7,14-15H,1-2,8-13H2,(H,28,31)

Standard InChI Key:  XVVYEVDQSYDKTC-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: 487.46

Molecular Weight (Monoisotopic): 486.1048

AlogP: 5.41

#Rotatable Bonds: 7

Polar Surface Area: 59.37

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 7.33

CX LogP: 5.45

CX LogD: 5.19

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.45

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