ID: ALA247057

Max Phase: Preclinical

Molecular Formula: C31H34N2O5

Molecular Weight: 514.62

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCNC(=O)c1cccc(-c2cc3c(CN4CCc5cc(OC)c(OC)cc5C4)ccc(OC)c3o2)c1

Standard InChI:  InChI=1S/C31H34N2O5/c1-5-12-32-31(34)22-8-6-7-21(14-22)27-17-25-23(9-10-26(35-2)30(25)38-27)18-33-13-11-20-15-28(36-3)29(37-4)16-24(20)19-33/h6-10,14-17H,5,11-13,18-19H2,1-4H3,(H,32,34)

Standard InChI Key:  CLXDZRSCENQCJO-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: 514.62

Molecular Weight (Monoisotopic): 514.2468

AlogP: 5.82

#Rotatable Bonds: 9

Polar Surface Area: 73.17

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 7.63

CX LogP: 4.89

CX LogD: 4.46

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.30

Np Likeness Score: -0.63

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