ID: ALA4067802

Max Phase: Preclinical

Molecular Formula: C40H46O9

Molecular Weight: 670.80

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](OC(=O)/C=C/c3ccccc3)[C@@]3(C)[C@]4(O)CC[C@@]3(O)C(C)=O)C2)cc1

Standard InChI:  InChI=1S/C40H46O9/c1-26(41)38(44)22-23-40(46)37(38,3)33(49-35(43)17-12-27-8-6-5-7-9-27)25-32-36(2)20-19-31(24-29(36)18-21-39(32,40)45)48-34(42)16-13-28-10-14-30(47-4)15-11-28/h5-18,31-33,44-46H,19-25H2,1-4H3/b16-13+,17-12+/t31-,32+,33+,36-,37+,38+,39-,40+/m0/s1

Standard InChI Key:  YNJGRZDSOMRQHV-PATSIQKYSA-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: 670.80

Molecular Weight (Monoisotopic): 670.3142

AlogP: 5.37

#Rotatable Bonds: 8

Polar Surface Area: 139.59

Molecular Species: NEUTRAL

HBA: 9

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.39

CX Basic pKa:

CX LogP: 5.43

CX LogD: 5.43

Aromatic Rings: 2

Heavy Atoms: 49

QED Weighted: 0.19

Np Likeness Score: 1.89

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