ID: ALA221652

Max Phase: Preclinical

Molecular Formula: C27H31FN4O2

Molecular Weight: 462.57

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccccc1N1CCN(CCCCNC(=O)c2ccc(-c3cccc([18F])n3)cc2)CC1

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

Standard InChI Key:  VUBGTPVVYQBGQN-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: 4.58

CX LogD: 3.93

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.38

Np Likeness Score: -1.50

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