ID: ALA434532

Max Phase: Preclinical

Molecular Formula: C28H33N3O2

Molecular Weight: 443.59

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cccc2c1CC[C@@H]1CN(CCCCNC(=O)c3ccc4ccccc4c3)CCN21

Standard InChI:  InChI=1S/C28H33N3O2/c1-33-27-10-6-9-26-25(27)14-13-24-20-30(17-18-31(24)26)16-5-4-15-29-28(32)23-12-11-21-7-2-3-8-22(21)19-23/h2-3,6-12,19,24H,4-5,13-18,20H2,1H3,(H,29,32)/t24-/m1/s1

Standard InChI Key:  DZPKRGYYFQWIFE-XMMPIXPASA-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: 443.59

Molecular Weight (Monoisotopic): 443.2573

AlogP: 4.50

#Rotatable Bonds: 7

Polar Surface Area: 44.81

Molecular Species: BASE

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.65

CX LogP: 4.76

CX LogD: 3.49

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.55

Np Likeness Score: -0.91

References

1. Ding K, Ding K, Chen J, Ji M, Wu X, Varady J, Yang CY, Lu Y, Deschamps JR, Levant B, Wang S..  (2005)  Enantiomerically pure hexahydropyrazinoquinolines as potent and selective dopamine 3 subtype receptor ligands.,  48  (9): [PMID:15857123] [10.1021/jm049031l]

Source

Source(1):

• Scientific Literature