ID: ALA3289726

Max Phase: Preclinical

Molecular Formula: C33H54N2O3

Molecular Weight: 526.81

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C33H54N2O3/c1-28(2)24-9-12-33(7)26(31(24,5)11-10-25(28)37)23(36)19-21-22-20-30(4,27(38)35-18-8-17-34)14-13-29(22,3)15-16-32(21,33)6/h19,22,24-26,37H,8-18,20,34H2,1-7H3,(H,35,38)/t22-,24-,25-,26+,29+,30-,31-,32+,33+/m0/s1

Standard InChI Key:  AICJYSXUHPYYBI-IREBYWSLSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 526.81

Molecular Weight (Monoisotopic): 526.4134

AlogP: 5.79

#Rotatable Bonds: 4

Polar Surface Area: 92.42

Molecular Species: BASE

HBA: 4

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 9.77

CX LogP: 4.71

CX LogD: 2.43

Aromatic Rings: 0

Heavy Atoms: 38

QED Weighted: 0.40

Np Likeness Score: 2.60

References

1. Schwarz S, Lucas SD, Sommerwerk S, Csuk R..  (2014)  Amino derivatives of glycyrrhetinic acid as potential inhibitors of cholinesterases.,  22  (13): [PMID:24853320] [10.1016/j.bmc.2014.04.046]

Source

Source(1):

• Scientific Literature