ID: ALA5220307

Max Phase: Preclinical

Molecular Formula: C36H49NO4

Molecular Weight: 559.79

Representations

Canonical SMILES:  CC1(C)[C@@H](O)/C(=C/c2ccncc2)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/C36H49NO4/c1-31(2)27-8-11-36(7)28(34(27,5)20-23(29(31)39)18-22-9-16-37-17-10-22)26(38)19-24-25-21-33(4,30(40)41)13-12-32(25,3)14-15-35(24,36)6/h9-10,16-19,25,27-29,39H,8,11-15,20-21H2,1-7H3,(H,40,41)/b23-18+/t25-,27-,28+,29-,32+,33-,34-,35+,36+/m0/s1

Standard InChI Key:  IFJSAYJUMFZZRX-UKDSORCRSA-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: 559.79

Molecular Weight (Monoisotopic): 559.3662

AlogP: 7.50

#Rotatable Bonds: 2

Polar Surface Area: 87.49

Molecular Species: ACID

HBA: 4

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 4.38

CX Basic pKa: 5.32

CX LogP: 5.60

CX LogD: 3.77

Aromatic Rings: 1

Heavy Atoms: 41

QED Weighted: 0.39

Np Likeness Score: 2.31

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