ID: ALA221640

Max Phase: Preclinical

Molecular Formula: C27H31FN4O2

Molecular Weight: 462.57

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccccc1N1CCN(CCCCNC(=O)c2ccc(-c3ccc([18F])nc3)cc2)CC1

Standard InChI:  InChI=1S/C27H31FN4O2/c1-34-25-7-3-2-6-24(25)32-18-16-31(17-19-32)15-5-4-14-29-27(33)22-10-8-21(9-11-22)23-12-13-26(28)30-20-23/h2-3,6-13,20H,4-5,14-19H2,1H3,(H,29,33)/i28-1

Standard InChI Key:  XWRCSVSWZWMHPY-GLOFJIOZSA-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: 462.57

Molecular Weight (Monoisotopic): 462.2431

AlogP: 4.23

#Rotatable Bonds: 9

Polar Surface Area: 57.70

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 7.93

CX LogP: 4.19

CX LogD: 3.55

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.38

Np Likeness Score: -1.42

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