ID: ALA2376172

Max Phase: Preclinical

Molecular Formula: C39H55NO4

Molecular Weight: 601.87

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)O[C@H]1CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)NCc6ccccc6)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C

Standard InChI:  InChI=1S/C39H55NO4/c1-25(41)44-31-15-16-37(6)30(34(31,2)3)14-17-39(8)32(37)29(42)22-27-28-23-36(5,19-18-35(28,4)20-21-38(27,39)7)33(43)40-24-26-12-10-9-11-13-26/h9-13,22,28,30-32H,14-21,23-24H2,1-8H3,(H,40,43)/t28-,30-,31-,32+,35+,36-,37-,38+,39+/m0/s1

Standard InChI Key:  CRTUOWVHFUZSPX-HMPDDEAPSA-N

Molecule Features

Natural Product: Yes

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: 601.87

Molecular Weight (Monoisotopic): 601.4131

AlogP: 8.22

#Rotatable Bonds: 4

Polar Surface Area: 72.47

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa:

CX LogP: 7.61

CX LogD: 7.61

Aromatic Rings: 1

Heavy Atoms: 44

QED Weighted: 0.35

Np Likeness Score: 2.19

References

1. Kalani K, Kushwaha V, Verma R, Murthy PK, Srivastava SK..  (2013)  Glycyrrhetinic acid and its analogs: a new class of antifilarial agents.,  23  (9): [PMID:23541646] [10.1016/j.bmcl.2013.02.115]

Source

Source(1):

• Scientific Literature