ID: ALA231181

Max Phase: Preclinical

Molecular Formula: C28H32N4O2

Molecular Weight: 456.59

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccccc1N1CCN(CCCCOc2ccc(-c3cn4ccccc4n3)cc2)CC1

Standard InChI:  InChI=1S/C28H32N4O2/c1-33-27-9-3-2-8-26(27)31-19-17-30(18-20-31)15-6-7-21-34-24-13-11-23(12-14-24)25-22-32-16-5-4-10-28(32)29-25/h2-5,8-14,16,22H,6-7,15,17-21H2,1H3

Standard InChI Key:  LUUKEDLOUSMCGZ-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: 456.59

Molecular Weight (Monoisotopic): 456.2525

AlogP: 4.99

#Rotatable Bonds: 9

Polar Surface Area: 42.24

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.05

CX LogP: 4.81

CX LogD: 4.07

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.33

Np Likeness Score: -1.80

References

1. Leopoldo M, Lacivita E, Passafiume E, Contino M, Colabufo NA, Berardi F, Perrone R..  (2007)  4-[omega-[4-arylpiperazin-1-yl]alkoxy]phenyl)imidazo[1,2-a]pyridine derivatives: fluorescent high-affinity dopamine D3 receptor ligands as potential probes for receptor visualization.,  50  (20): [PMID:17850060] [10.1021/jm070721+]

Source

Source(1):

• Scientific Literature