ID: ALA4064051

Max Phase: Preclinical

Molecular Formula: C42H50O11

Molecular Weight: 730.85

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc(/C=C/C(=O)O[C@H]2CC[C@@]3(C)C(=CC[C@]4(O)[C@@H]3C[C@@H](OC(=O)/C=C/c3ccccc3)[C@@]3(C)[C@]4(O)CC[C@@]3(O)C(C)=O)C2)cc(OC)c1OC

Standard InChI:  InChI=1S/C42H50O11/c1-26(43)40(46)20-21-42(48)39(40,3)34(53-36(45)14-12-27-10-8-7-9-11-27)25-33-38(2)18-17-30(24-29(38)16-19-41(33,42)47)52-35(44)15-13-28-22-31(49-4)37(51-6)32(23-28)50-5/h7-16,22-23,30,33-34,46-48H,17-21,24-25H2,1-6H3/b14-12+,15-13+/t30-,33+,34+,38-,39+,40+,41-,42+/m0/s1

Standard InChI Key:  CYHLZAWSYXSSFR-GXBQTSRZSA-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: 730.85

Molecular Weight (Monoisotopic): 730.3353

AlogP: 5.39

#Rotatable Bonds: 10

Polar Surface Area: 158.05

Molecular Species: NEUTRAL

HBA: 11

HBD: 3

#RO5 Violations: 3

HBA (Lipinski): 11

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 12.39

CX Basic pKa:

CX LogP: 5.11

CX LogD: 5.11

Aromatic Rings: 2

Heavy Atoms: 53

QED Weighted: 0.16

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