ID: ALA247056

Max Phase: Preclinical

Molecular Formula: C28H26N2O4

Molecular Weight: 454.53

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc2c(cc1OC)CN(Cc1ccc(OC)c3oc(-c4cccc(C#N)c4)cc13)CC2

Standard InChI:  InChI=1S/C28H26N2O4/c1-31-24-8-7-21(23-14-25(34-28(23)24)20-6-4-5-18(11-20)15-29)16-30-10-9-19-12-26(32-2)27(33-3)13-22(19)17-30/h4-8,11-14H,9-10,16-17H2,1-3H3

Standard InChI Key:  UZCLTQVKERFKSX-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: 454.53

Molecular Weight (Monoisotopic): 454.1893

AlogP: 5.56

#Rotatable Bonds: 6

Polar Surface Area: 67.86

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 7.63

CX LogP: 4.79

CX LogD: 4.36

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.38

Np Likeness Score: -0.59

References

1. Hagihara K, Kashima H, Iida K, Enokizono J, Uchida S, Nonaka H, Kurokawa M, Shimada J..  (2007)  Novel 4-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)methylbenzofuran derivatives as selective alpha(2C)-adrenergic receptor antagonists.,  17  (6): [PMID:17257841] [10.1016/j.bmcl.2006.12.094]

Source

Source(1):

• Scientific Literature