ID: ALA3289714

Max Phase: Preclinical

Molecular Formula: C35H56N2O5

Molecular Weight: 584.84

Molecule Type: Small molecule

Representations

Canonical SMILES:  COC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](OC(=O)[C@@H](N)CCN)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1

Standard InChI:  InChI=1S/C35H56N2O5/c1-30(2)25-9-13-35(7)27(33(25,5)12-10-26(30)42-28(39)23(37)11-18-36)24(38)19-21-22-20-32(4,29(40)41-8)15-14-31(22,3)16-17-34(21,35)6/h19,22-23,25-27H,9-18,20,36-37H2,1-8H3/t22-,23-,25-,26-,27+,31+,32-,33-,34+,35+/m0/s1

Standard InChI Key:  TWMXGZWEISILIC-LXYXONKRSA-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: 584.84

Molecular Weight (Monoisotopic): 584.4189

AlogP: 5.73

#Rotatable Bonds: 5

Polar Surface Area: 121.71

Molecular Species: BASE

HBA: 7

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 9.84

CX LogP: 5.17

CX LogD: 2.81

Aromatic Rings: 0

Heavy Atoms: 42

QED Weighted: 0.40

Np Likeness Score: 2.80

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