GHP-TM-III-07w

ID: ALA375378

Chembl Id: CHEMBL375378

PubChem CID: 16099057

Max Phase: Preclinical

Molecular Formula: C38H63O12P

Molecular Weight: 742.88

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOP(=O)(OCC)OCC(C[C@H]1O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3)C[C@H]1O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3

Standard InChI:  InChI=1S/C38H63O12P/c1-9-40-51(39,41-10-2)42-21-26(19-31-24(5)29-13-11-22(3)27-15-17-35(7)45-33(43-31)37(27,29)49-47-35)20-32-25(6)30-14-12-23(4)28-16-18-36(8)46-34(44-32)38(28,30)50-48-36/h22-34H,9-21H2,1-8H3/t22-,23-,24-,25-,27+,28+,29+,30+,31-,32-,33-,34-,35-,36-,37-,38-/m1/s1

Standard InChI Key:  BVYDASURJWTWHD-UQEXJMOHSA-N

Alternative Forms

1. Parent:

   

   ALA375378

   diethyl [3-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]-2-[[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]methyl]propyl] p

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

Calculated Properties

Molecular Weight: 742.88

Molecular Weight (Monoisotopic): 742.4057

AlogP: 8.08

#Rotatable Bonds: 11

Polar Surface Area: 118.60

Molecular Species: NEUTRAL

HBA: 12

HBD: ┄

#RO5 Violations: 3

HBA (Lipinski): 12

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 3

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 7.88

CX LogD: 7.88

Aromatic Rings: ┄

Heavy Atoms: 51

QED Weighted: 0.15

Np Likeness Score: 1.52

References

1. Alagbala AA, McRiner AJ, Borstnik K, Labonte T, Chang W, D'Angelo JG, Posner GH, Foster BA..  (2006)  Biological mechanisms of action of novel C-10 non-acetal trioxane dimers in prostate cancer cell lines.,  49  (26): [PMID:17181166] [10.1021/jm060803i]

Source

Source(1):

• Scientific Literature