ID: ALA4074669

Max Phase: Preclinical

Molecular Formula: C24H30FN5O2

Molecular Weight: 439.54

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(NCCCCN1CCN(c2ccccc2OCC[18F])CC1)c1cc2ccccn2n1

Standard InChI:  InChI=1S/C24H30FN5O2/c25-10-18-32-23-9-2-1-8-22(23)29-16-14-28(15-17-29)12-6-4-11-26-24(31)21-19-20-7-3-5-13-30(20)27-21/h1-3,5,7-9,13,19H,4,6,10-12,14-18H2,(H,26,31)/i25-1

Standard InChI Key:  ASYRWYXXPRLTPR-FNNGWQQSSA-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: 439.54

Molecular Weight (Monoisotopic): 439.2384

AlogP: 3.01

#Rotatable Bonds: 10

Polar Surface Area: 62.11

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 7.93

CX LogP: 3.34

CX LogD: 2.70

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.49

Np Likeness Score: -1.84

References

1. Stößel A, Brox R, Purkayastha N, Hübner H, Hocke C, Prante O, Gmeiner P..  (2017)  Development of molecular tools based on the dopamine D3 receptor ligand FAUC 329 showing inhibiting effects on drug and food maintained behavior.,  25  (13): [PMID:28495386] [10.1016/j.bmc.2017.04.036]

Source

Source(1):

• Scientific Literature