ID: ALA246851

Max Phase: Preclinical

Molecular Formula: C27H26FNO4

Molecular Weight: 447.51

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc2c(cc1OC)CN(Cc1ccc(OC)c3oc(-c4ccc(F)cc4)cc13)CC2

Standard InChI:  InChI=1S/C27H26FNO4/c1-30-23-9-6-19(22-14-24(33-27(22)23)17-4-7-21(28)8-5-17)15-29-11-10-18-12-25(31-2)26(32-3)13-20(18)16-29/h4-9,12-14H,10-11,15-16H2,1-3H3

Standard InChI Key:  AEQWQMFTPTZZCH-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: 447.51

Molecular Weight (Monoisotopic): 447.1846

AlogP: 5.82

#Rotatable Bonds: 6

Polar Surface Area: 44.07

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 7.63

CX LogP: 5.08

CX LogD: 4.64

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.37

Np Likeness Score: -0.46

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