ID: ALA230872

Max Phase: Preclinical

Molecular Formula: C27H30N4O2

Molecular Weight: 442.56

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccccc1N1CCN(CCCOc2ccc(-c3cn4ccccc4n3)cc2)CC1

Standard InChI:  InChI=1S/C27H30N4O2/c1-32-26-8-3-2-7-25(26)30-18-16-29(17-19-30)14-6-20-33-23-12-10-22(11-13-23)24-21-31-15-5-4-9-27(31)28-24/h2-5,7-13,15,21H,6,14,16-20H2,1H3

Standard InChI Key:  LNFJZMYMJHIQPZ-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: 442.56

Molecular Weight (Monoisotopic): 442.2369

AlogP: 4.60

#Rotatable Bonds: 8

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: 7.62

CX LogP: 4.29

CX LogD: 3.87

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.37

Np Likeness Score: -1.88

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