3-O-Chloroacetyl-qingyangshengenin

ID: ALA4068115

Chembl Id: CHEMBL4068115

PubChem CID: 132502975

Max Phase: Preclinical

Molecular Formula: C30H37ClO9

Molecular Weight: 577.07

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=O)[C@]1(O)CC[C@@]2(O)[C@]1(C)[C@H](OC(=O)c1ccc(O)cc1)C[C@@H]1[C@@]3(C)CC[C@H](OC(=O)CCl)CC3=CC[C@]12O

Standard InChI:  InChI=1S/C30H37ClO9/c1-17(32)28(36)12-13-30(38)27(28,3)23(40-25(35)18-4-6-20(33)7-5-18)15-22-26(2)10-9-21(39-24(34)16-31)14-19(26)8-11-29(22,30)37/h4-8,21-23,33,36-38H,9-16H2,1-3H3/t21-,22+,23+,26-,27+,28+,29-,30+/m0/s1

Standard InChI Key:  UCHSQXQNUUFFLM-CZTKLRHSSA-N

Alternative Forms

1. Parent:

   

   ALA4068115

   ---

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

Calculated Properties

Molecular Weight: 577.07

Molecular Weight (Monoisotopic): 576.2126

AlogP: 3.19

#Rotatable Bonds: 5

Polar Surface Area: 150.59

Molecular Species: NEUTRAL

HBA: 9

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.50

CX Basic pKa: ┄

CX LogP: 2.69

CX LogD: 2.66

Aromatic Rings: 1

Heavy Atoms: 40

QED Weighted: 0.24

Np Likeness Score: 2.31

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