ID: ALA5219950

Max Phase: Preclinical

Molecular Formula: C38H51BrO6

Molecular Weight: 683.72

Representations

Canonical SMILES:  COc1ccc(/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)[C@H]2O)c(Br)c1O

Standard InChI:  InChI=1S/C38H51BrO6/c1-33(2)27-11-12-38(7)30(36(27,5)19-22(31(33)42)17-21-9-10-26(45-8)29(41)28(21)39)25(40)18-23-24-20-35(4,32(43)44)14-13-34(24,3)15-16-37(23,38)6/h9-10,17-18,24,27,30-31,41-42H,11-16,19-20H2,1-8H3,(H,43,44)/b22-17+/t24-,27-,30+,31-,34+,35-,36-,37+,38+/m0/s1

Standard InChI Key:  XOBKKYMCGNONGP-SSOBHVIESA-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: 683.72

Molecular Weight (Monoisotopic): 682.2869

AlogP: 8.58

#Rotatable Bonds: 3

Polar Surface Area: 104.06

Molecular Species: ACID

HBA: 5

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 4.44

CX Basic pKa:

CX LogP: 8.04

CX LogD: 5.15

Aromatic Rings: 1

Heavy Atoms: 45

QED Weighted: 0.30

Np Likeness Score: 2.33

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