ID: ALA5219999

Max Phase: Preclinical

Molecular Formula: C38H49FO5

Molecular Weight: 604.80

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)C2=O)c(F)c1

Standard InChI:  InChI=1S/C38H49FO5/c1-33(2)29-11-12-38(7)30(36(29,5)20-23(31(33)41)17-22-9-10-24(44-8)18-27(22)39)28(40)19-25-26-21-35(4,32(42)43)14-13-34(26,3)15-16-37(25,38)6/h9-10,17-19,26,29-30H,11-16,20-21H2,1-8H3,(H,42,43)/b23-17+/t26-,29-,30+,34+,35-,36-,37+,38+/m0/s1

Standard InChI Key:  SEVFLKMOZDLEPD-MNAMZOQMSA-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: 604.80

Molecular Weight (Monoisotopic): 604.3564

AlogP: 8.46

#Rotatable Bonds: 3

Polar Surface Area: 80.67

Molecular Species: ACID

HBA: 4

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 4.44

CX Basic pKa:

CX LogP: 8.63

CX LogD: 5.78

Aromatic Rings: 1

Heavy Atoms: 44

QED Weighted: 0.35

Np Likeness Score: 1.91

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