ID: ALA218370

Max Phase: Preclinical

Molecular Formula: C24H24Cl2F3N3OS

Molecular Weight: 530.44

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cc2cc(C(F)(F)F)ccc2s1

Standard InChI:  InChI=1S/C24H24Cl2F3N3OS/c25-18-4-3-5-19(22(18)26)32-12-10-31(11-13-32)9-2-1-8-30-23(33)21-15-16-14-17(24(27,28)29)6-7-20(16)34-21/h3-7,14-15H,1-2,8-13H2,(H,30,33)

Standard InChI Key:  SPCIKIJWKVZFTG-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: 530.44

Molecular Weight (Monoisotopic): 529.0969

AlogP: 6.56

#Rotatable Bonds: 7

Polar Surface Area: 35.58

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 7.33

CX LogP: 6.48

CX LogD: 6.21

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.35

Np Likeness Score: -1.97

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