ID: ALA4098186

Max Phase: Preclinical

Molecular Formula: C40H46O8

Molecular Weight: 654.80

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(/C=C/C(=O)O[C@H]2CC[C@@]3(C)C(=CC[C@]4(O)[C@@H]3C[C@H]3O[C@H](C)[C@]5(OC(=O)/C=C/c6ccccc6)CC[C@@]4(O)[C@]35C)C2)cc1

Standard InChI:  InChI=1S/C40H46O8/c1-26-39(48-35(42)17-13-27-8-6-5-7-9-27)22-23-40(44)37(39,3)33(46-26)25-32-36(2)20-19-31(24-29(36)18-21-38(32,40)43)47-34(41)16-12-28-10-14-30(45-4)15-11-28/h5-18,26,31-33,43-44H,19-25H2,1-4H3/b16-12+,17-13+/t26-,31+,32-,33-,36+,37-,38+,39-,40-/m1/s1

Standard InChI Key:  LXBRRMKMWXXNLF-GPBKGJKDSA-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: 654.80

Molecular Weight (Monoisotopic): 654.3193

AlogP: 6.21

#Rotatable Bonds: 7

Polar Surface Area: 111.52

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.96

CX Basic pKa:

CX LogP: 6.20

CX LogD: 6.20

Aromatic Rings: 2

Heavy Atoms: 48

QED Weighted: 0.21

Np Likeness Score: 1.84

References

1. Huang LJ, Chen SR, Yuan CM, Gu W, Guo BJ, Wang YT, Wang Y, Hao XJ..  (2017)  C21-steroidal pregnane sapogenins and their derivatives as anti-inflammatory agents.,  25  (13): [PMID:28506585] [10.1016/j.bmc.2017.04.045]

Source

Source(1):

• Scientific Literature