ID: ALA5220859

Max Phase: Preclinical

Molecular Formula: C37H50O4

Molecular Weight: 558.80

Representations

Canonical SMILES:  CC1(C)[C@@H](O)/C(=C/c2ccccc2)C[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12

Standard InChI:  InChI=1S/C37H50O4/c1-32(2)28-13-14-37(7)29(35(28,5)21-24(30(32)39)19-23-11-9-8-10-12-23)27(38)20-25-26-22-34(4,31(40)41)16-15-33(26,3)17-18-36(25,37)6/h8-12,19-20,26,28-30,39H,13-18,21-22H2,1-7H3,(H,40,41)/b24-19+/t26-,28-,29+,30-,33+,34-,35-,36+,37+/m0/s1

Standard InChI Key:  ANSWOIBKEFQSCW-SJUOVZARSA-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: 558.80

Molecular Weight (Monoisotopic): 558.3709

AlogP: 8.11

#Rotatable Bonds: 2

Polar Surface Area: 74.60

Molecular Species: ACID

HBA: 3

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 4.44

CX Basic pKa:

CX LogP: 7.73

CX LogD: 4.88

Aromatic Rings: 1

Heavy Atoms: 41

QED Weighted: 0.38

Np Likeness Score: 2.41

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