ID: ALA3289725

Max Phase: Preclinical

Molecular Formula: C36H57BrO4

Molecular Weight: 633.75

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)OCCCCCCBr)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12

Standard InChI:  InChI=1S/C36H57BrO4/c1-31(2)27-12-15-36(7)29(34(27,5)14-13-28(31)39)26(38)22-24-25-23-33(4,30(40)41-21-11-9-8-10-20-37)17-16-32(25,3)18-19-35(24,36)6/h22,25,27-29,39H,8-21,23H2,1-7H3/t25-,27-,28-,29+,32+,33-,34-,35+,36+/m0/s1

Standard InChI Key:  IXPQOVLMLPXTNL-KNPCULJYSA-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: 633.75

Molecular Weight (Monoisotopic): 632.3440

AlogP: 8.83

#Rotatable Bonds: 7

Polar Surface Area: 63.60

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa:

CX LogP: 8.49

CX LogD: 8.49

Aromatic Rings: 0

Heavy Atoms: 41

QED Weighted: 0.17

Np Likeness Score: 2.58

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