ID: ALA5219684

Max Phase: Preclinical

Molecular Formula: C37H47BrO4

Molecular Weight: 635.68

Representations

Canonical SMILES:  CC1(C)C(=O)/C(=C/c2ccc(Br)cc2)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/C37H47BrO4/c1-32(2)28-12-13-37(7)29(35(28,5)20-23(30(32)40)18-22-8-10-24(38)11-9-22)27(39)19-25-26-21-34(4,31(41)42)15-14-33(26,3)16-17-36(25,37)6/h8-11,18-19,26,28-29H,12-17,20-21H2,1-7H3,(H,41,42)/b23-18+/t26-,28-,29+,33+,34-,35-,36+,37+/m0/s1

Standard InChI Key:  HBBMIZFCAAXNHV-KVVXAQEXSA-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: 635.68

Molecular Weight (Monoisotopic): 634.2658

AlogP: 9.08

#Rotatable Bonds: 2

Polar Surface Area: 71.44

Molecular Species: ACID

HBA: 3

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: 9.42

CX LogD: 6.56

Aromatic Rings: 1

Heavy Atoms: 42

QED Weighted: 0.33

Np Likeness Score: 2.18

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