ID: ALA2326198

Max Phase: Preclinical

Molecular Formula: C29H48O3

Molecular Weight: 444.70

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC[C@@H](C(C)C)[C@H](O)[C@@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C

Standard InChI:  InChI=1S/C29H48O3/c1-7-21(17(2)3)27(32)26(31)18(4)23-10-11-24-22-9-8-19-16-20(30)12-14-28(19,5)25(22)13-15-29(23,24)6/h16-18,21-27,31-32H,7-15H2,1-6H3/t18-,21-,22-,23+,24-,25-,26-,27-,28-,29+/m0/s1

Standard InChI Key:  FZFCWIUTEAEDBN-FWSGGDPPSA-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: 444.70

Molecular Weight (Monoisotopic): 444.3603

AlogP: 6.17

#Rotatable Bonds: 6

Polar Surface Area: 57.53

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.65

CX Basic pKa:

CX LogP: 6.11

CX LogD: 6.11

Aromatic Rings: 0

Heavy Atoms: 32

QED Weighted: 0.51

Np Likeness Score: 2.28

References

1. Michelini FM, Zorrilla P, Robello C, Alché LE..  (2013)  Immunomodulatory activity of an anti-HSV-1 synthetic stigmastane analog.,  21  (2): [PMID:23219855] [10.1016/j.bmc.2012.10.054]

Source

Source(1):

• Scientific Literature