ID: ALA244293

Max Phase: Preclinical

Molecular Formula: C34H53NO9

Molecular Weight: 619.80

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)O[C@H]1C[C@H]2[C@@H]([C@H](OC(C)=O)C[C@@H]3CC4(CC[C@@]32C)OOC2(CCCCC2)OO4)[C@@H]2CC[C@H]([C@H](C)CCC(N)=O)[C@@]12C

Standard InChI:  InChI=1S/C34H53NO9/c1-20(9-12-29(35)38)24-10-11-25-30-26(18-28(32(24,25)5)40-22(3)37)31(4)15-16-34(19-23(31)17-27(30)39-21(2)36)43-41-33(42-44-34)13-7-6-8-14-33/h20,23-28,30H,6-19H2,1-5H3,(H2,35,38)/t20-,23-,24-,25+,26+,27-,28+,30+,31+,32-/m1/s1

Standard InChI Key:  ATTDEYRJQFTXHA-VKARVTOHSA-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: 619.80

Molecular Weight (Monoisotopic): 619.3720

AlogP: 5.90

#Rotatable Bonds: 6

Polar Surface Area: 132.61

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa:

CX LogP: 5.24

CX LogD: 5.24

Aromatic Rings: 0

Heavy Atoms: 44

QED Weighted: 0.29

Np Likeness Score: 1.92

References

1. Terzić N, Opsenica D, Milić D, Tinant B, Smith KS, Milhous WK, Solaja BA..  (2007)  Deoxycholic acid-derived tetraoxane antimalarials and antiproliferatives(1).,  50  (21): [PMID:17887664] [10.1021/jm070684m]

2. PubChem BioAssay data set, 

Source

Source(2):

• Scientific Literature
• PubChem BioAssays