ID: ALA209876

Max Phase: Preclinical

Molecular Formula: C32H38ClN3O2

Molecular Weight: 532.13

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1c(Cl)cccc1N1CCN(CCCCNC(=O)c2cc3ccc2CCc2ccc(cc2)CC3)CC1

Standard InChI:  InChI=1S/C32H38ClN3O2/c1-38-31-29(33)5-4-6-30(31)36-21-19-35(20-22-36)18-3-2-17-34-32(37)28-23-26-12-11-24-7-9-25(10-8-24)13-15-27(28)16-14-26/h4-10,14,16,23H,2-3,11-13,15,17-22H2,1H3,(H,34,37)

Standard InChI Key:  OWMILJDHSTVDQS-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: 532.13

Molecular Weight (Monoisotopic): 531.2653

AlogP: 5.56

#Rotatable Bonds: 8

Polar Surface Area: 44.81

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 7.83

CX LogP: 6.93

CX LogD: 6.36

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.39

Np Likeness Score: -0.52

References

1. Schlotter K, Boeckler F, Hübner H, Gmeiner P..  (2006)  Fancy bioisosteres: novel paracyclophane derivatives as super-affinity dopamine D3 receptor antagonists.,  49  (12): [PMID:16759104] [10.1021/jm060138d]

Source

Source(1):

• Scientific Literature