ID: ALA220702

Max Phase: Preclinical

Molecular Formula: C24H28BrN3O2S

Molecular Weight: 502.48

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccccc1N1CCN(CCCCNC(=O)c2cc3cc(Br)ccc3s2)CC1

Standard InChI:  InChI=1S/C24H28BrN3O2S/c1-30-21-7-3-2-6-20(21)28-14-12-27(13-15-28)11-5-4-10-26-24(29)23-17-18-16-19(25)8-9-22(18)31-23/h2-3,6-9,16-17H,4-5,10-15H2,1H3,(H,26,29)

Standard InChI Key:  HJZUUBMOBXGRHG-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: 502.48

Molecular Weight (Monoisotopic): 501.1086

AlogP: 5.00

#Rotatable Bonds: 8

Polar Surface Area: 44.81

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 7.93

CX LogP: 5.00

CX LogD: 4.36

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.44

Np Likeness Score: -1.81

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