ID: ALA177941

Max Phase: Preclinical

Molecular Formula: C26H32O7

Molecular Weight: 456.54

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)Oc1cc2ccc(=O)oc2cc1OC/C=C(\C)CCC1OC1(C)CCC1OC1(C)C

Standard InChI:  InChI=1S/C26H32O7/c1-16(6-8-23-26(5,33-23)12-10-22-25(3,4)32-22)11-13-29-20-15-19-18(7-9-24(28)31-19)14-21(20)30-17(2)27/h7,9,11,14-15,22-23H,6,8,10,12-13H2,1-5H3/b16-11+

Standard InChI Key:  HWIOEAIITDCMDT-LFIBNONCSA-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: 456.54

Molecular Weight (Monoisotopic): 456.2148

AlogP: 4.94

#Rotatable Bonds: 10

Polar Surface Area: 90.80

Molecular Species: NEUTRAL

HBA: 7

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.03

CX LogD: 4.03

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.16

Np Likeness Score: 1.94

References

1. Cravotto G, Balliano G, Robaldo B, Oliaro-Bosso S, Chimichi S, Boccalini M..  (2004)  Farnesyloxycoumarins, a new class of squalene-hopene cyclase inhibitors.,  14  (8): [PMID:15050630] [10.1016/j.bmcl.2004.01.085]

Source

Source(1):

• Scientific Literature