ID: ALA524005

Max Phase: Preclinical

Molecular Formula: C32H39N3O2

Molecular Weight: 497.68

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc2c(c1)CC[C@@H]1CN(CC[C@H]3CC[C@H](NC(=O)c4ccc5ccccc5c4)CC3)CCN21

Standard InChI:  InChI=1S/C32H39N3O2/c1-37-30-14-15-31-26(21-30)10-13-29-22-34(18-19-35(29)31)17-16-23-6-11-28(12-7-23)33-32(36)27-9-8-24-4-2-3-5-25(24)20-27/h2-5,8-9,14-15,20-21,23,28-29H,6-7,10-13,16-19,22H2,1H3,(H,33,36)/t23-,28-,29-/m1/s1

Standard InChI Key:  PTRAWPOMIAVCDX-HCLMJZEPSA-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: 497.68

Molecular Weight (Monoisotopic): 497.3042

AlogP: 5.66

#Rotatable Bonds: 6

Polar Surface Area: 44.81

Molecular Species: BASE

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 9.20

CX LogP: 5.96

CX LogD: 4.17

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.48

Np Likeness Score: -0.99

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]

2. Chen J, Collins GT, Zhang J, Yang CY, Levant B, Woods J, Wang S..  (2008)  Design, synthesis, and evaluation of potent and selective ligands for the dopamine 3 (D3) receptor with a novel in vivo behavioral profile.,  51  (19): [PMID:18785726] [10.1021/jm800471h]

Source

Source(1):

• Scientific Literature