ID: ALA5219760

Max Phase: Preclinical

Molecular Formula: C38H50O4S

Molecular Weight: 602.88

Representations

Canonical SMILES:  CSc1ccc(/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/C38H50O4S/c1-33(2)29-13-14-38(7)30(36(29,5)21-24(31(33)40)19-23-9-11-25(43-8)12-10-23)28(39)20-26-27-22-35(4,32(41)42)16-15-34(27,3)17-18-37(26,38)6/h9-12,19-20,27,29-30H,13-18,21-22H2,1-8H3,(H,41,42)/b24-19+/t27-,29-,30+,34+,35-,36-,37+,38+/m0/s1

Standard InChI Key:  OBZNXYVXPOUREX-YUGBFRIASA-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: 602.88

Molecular Weight (Monoisotopic): 602.3430

AlogP: 9.04

#Rotatable Bonds: 3

Polar Surface Area: 71.44

Molecular Species: ACID

HBA: 4

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: 9.28

CX LogD: 6.42

Aromatic Rings: 1

Heavy Atoms: 43

QED Weighted: 0.28

Np Likeness Score: 2.01

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