ID: ALA246640

Max Phase: Preclinical

Molecular Formula: C28H29NO5

Molecular Weight: 459.54

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(-c2cc3c(CN4CCc5cc(OC)c(OC)cc5C4)ccc(OC)c3o2)cc1

Standard InChI:  InChI=1S/C28H29NO5/c1-30-22-8-5-18(6-9-22)25-15-23-20(7-10-24(31-2)28(23)34-25)16-29-12-11-19-13-26(32-3)27(33-4)14-21(19)17-29/h5-10,13-15H,11-12,16-17H2,1-4H3

Standard InChI Key:  XDOMAOXDVFLDSK-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: 459.54

Molecular Weight (Monoisotopic): 459.2046

AlogP: 5.69

#Rotatable Bonds: 7

Polar Surface Area: 53.30

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: 4.77

CX LogD: 4.34

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.35

Np Likeness Score: -0.24

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