ID: ALA4085621

Max Phase: Preclinical

Molecular Formula: C39H43NO10

Molecular Weight: 685.77

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)[C@]1(O)CC[C@@]2(O)[C@]1(C)[C@H](OC(=O)/C=C/c1ccccc1)C[C@@H]1[C@@]3(C)CC[C@H](OC(=O)/C=C/c4ccc([N+](=O)[O-])cc4)CC3=CC[C@]12O

Standard InChI:  InChI=1S/C39H43NO10/c1-25(41)37(44)21-22-39(46)36(37,3)32(50-34(43)16-11-26-7-5-4-6-8-26)24-31-35(2)19-18-30(23-28(35)17-20-38(31,39)45)49-33(42)15-12-27-9-13-29(14-10-27)40(47)48/h4-17,30-32,44-46H,18-24H2,1-3H3/b15-12+,16-11+/t30-,31+,32+,35-,36+,37+,38-,39+/m0/s1

Standard InChI Key:  NKYSORVSSFFPSQ-BLZNJBQYSA-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: 685.77

Molecular Weight (Monoisotopic): 685.2887

AlogP: 5.27

#Rotatable Bonds: 8

Polar Surface Area: 173.50

Molecular Species: NEUTRAL

HBA: 10

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 12.39

CX Basic pKa:

CX LogP: 5.53

CX LogD: 5.53

Aromatic Rings: 2

Heavy Atoms: 50

QED Weighted: 0.11

Np Likeness Score: 1.65

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