ID: ALA5220329

Max Phase: Preclinical

Molecular Formula: C39H52O4

Molecular Weight: 584.84

Representations

Canonical SMILES:  CCc1ccc(/C=C2\C[C@]3(C)[C@H]4C(=O)C=C5[C@@H]6C[C@@](C)(C(=O)O)CC[C@]6(C)CC[C@@]5(C)[C@]4(C)CC[C@H]3C(C)(C)C2=O)cc1

Standard InChI:  InChI=1S/C39H52O4/c1-9-24-10-12-25(13-11-24)20-26-22-37(6)30(34(2,3)32(26)41)14-15-39(8)31(37)29(40)21-27-28-23-36(5,33(42)43)17-16-35(28,4)18-19-38(27,39)7/h10-13,20-21,28,30-31H,9,14-19,22-23H2,1-8H3,(H,42,43)/b26-20+/t28-,30-,31+,35+,36-,37-,38+,39+/m0/s1

Standard InChI Key:  BKOSYNMCOXAPPA-NZFBMBTISA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 584.84

Molecular Weight (Monoisotopic): 584.3866

AlogP: 8.88

#Rotatable Bonds: 3

Polar Surface Area: 71.44

Molecular Species: ACID

HBA: 3

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 4.44

CX Basic pKa:

CX LogP: 9.61

CX LogD: 6.75

Aromatic Rings: 1

Heavy Atoms: 43

QED Weighted: 0.36

Np Likeness Score: 2.12

References

1. Kumar A, Archo S, Singh CP, Naikoo SH, Singh B, Kaur S, Tasduq SA..  (2022)  Photoprotective effect of 18β-glycyrrhetinic acid derivatives against ultra violet (UV)-B-Induced skin aging.,  76  [PMID:36167293] [10.1016/j.bmcl.2022.128984]

Source

Source(1):

• Scientific Literature