ID: ALA382150

Max Phase: Preclinical

Molecular Formula: C23H34O4

Molecular Weight: 374.52

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@H](O)CC[C@@H]43)[C@@H]1[C@H](O)C[C@@H]2c1coc(CO)c1

Standard InChI:  InChI=1S/C23H34O4/c1-23-7-6-18-17-5-3-15(25)8-13(17)2-4-19(18)22(23)21(26)10-20(23)14-9-16(11-24)27-12-14/h9,12-13,15,17-22,24-26H,2-8,10-11H2,1H3/t13-,15-,17+,18-,19-,20-,21-,22-,23-/m1/s1

Standard InChI Key:  QITLQPRRSKXZHY-IXHFXMIZSA-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: 374.52

Molecular Weight (Monoisotopic): 374.2457

AlogP: 3.84

#Rotatable Bonds: 2

Polar Surface Area: 73.83

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.71

CX Basic pKa:

CX LogP: 2.54

CX LogD: 2.54

Aromatic Rings: 1

Heavy Atoms: 27

QED Weighted: 0.74

Np Likeness Score: 2.32

References

1. Deutsch J, Jang HG, Mansur N, Ilovich O, Shpolansky U, Galili D, Feldman T, Rosen H, Lichtstein D..  (2006)  4-(3'alpha15'beta-dihydroxy-5'beta-estran-17'beta-yl)furan-2-methyl alcohol: an anti-digoxin agent with a novel mechanism of action.,  49  (2): [PMID:16420045] [10.1021/jm0505819]

Source

Source(1):

• Scientific Literature