ID: ALA247466

Max Phase: Preclinical

Molecular Formula: C25H30N2O5

Molecular Weight: 438.52

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCNC(=O)c1cc2c(CN3CCc4cc(OC)c(OC)cc4C3)ccc(OC)c2o1

Standard InChI:  InChI=1S/C25H30N2O5/c1-5-9-26-25(28)23-13-19-17(6-7-20(29-2)24(19)32-23)14-27-10-8-16-11-21(30-3)22(31-4)12-18(16)15-27/h6-7,11-13H,5,8-10,14-15H2,1-4H3,(H,26,28)

Standard InChI Key:  WLTYJVBUSNBYAD-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: 438.52

Molecular Weight (Monoisotopic): 438.2155

AlogP: 4.16

#Rotatable Bonds: 8

Polar Surface Area: 73.17

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 7.24

CX LogP: 3.24

CX LogD: 3.01

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.57

Np Likeness Score: -0.84

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