ID: ALA4080160

Max Phase: Preclinical

Molecular Formula: C39H44O7

Molecular Weight: 624.77

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@H]1O[C@@H]2C[C@@H]3[C@@]4(C)CC[C@H](OC(=O)/C=C/c5ccccc5)CC4=CC[C@@]3(O)[C@@]3(O)CC[C@]1(OC(=O)/C=C/c1ccccc1)[C@@]23C

Standard InChI:  InChI=1S/C39H44O7/c1-26-38(46-34(41)17-15-28-12-8-5-9-13-28)22-23-39(43)36(38,3)32(44-26)25-31-35(2)20-19-30(24-29(35)18-21-37(31,39)42)45-33(40)16-14-27-10-6-4-7-11-27/h4-18,26,30-32,42-43H,19-25H2,1-3H3/b16-14+,17-15+/t26-,30+,31-,32-,35+,36-,37+,38-,39-/m1/s1

Standard InChI Key:  RLCQRMBFOXLXTQ-IDECLBFQSA-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: 624.77

Molecular Weight (Monoisotopic): 624.3087

AlogP: 6.20

#Rotatable Bonds: 6

Polar Surface Area: 102.29

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.96

CX Basic pKa:

CX LogP: 6.36

CX LogD: 6.36

Aromatic Rings: 2

Heavy Atoms: 46

QED Weighted: 0.22

Np Likeness Score: 1.95

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