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ID: ALA224334
Max Phase: Preclinical
Molecular Formula: C35H60O10
Molecular Weight: 640.86
Molecule Type: Small molecule
Associated Items:
ID: ALA224334
Max Phase: Preclinical
Molecular Formula: C35H60O10
Molecular Weight: 640.86
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)OC(COC(=O)CCCCCCC)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
Standard InChI: InChI=1S/C35H60O10/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-20-22-24-31(38)44-28(26-42-30(37)23-21-19-8-6-4-2)27-43-35-34(41)33(40)32(39)29(25-36)45-35/h5,7,10-11,13-14,28-29,32-36,39-41H,3-4,6,8-9,12,15-27H2,1-2H3/b7-5+,11-10+,14-13+/t28?,29-,32-,33+,34-,35-/m1/s1
Standard InChI Key: RPCRXZBJVNWULI-UIBAHDSCSA-N
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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 |
MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Molecular Weight: 640.86 | Molecular Weight (Monoisotopic): 640.4186 | AlogP: 5.21 | #Rotatable Bonds: 26 |
Polar Surface Area: 151.98 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 4 |
#RO5 Violations: 2 | HBA (Lipinski): 10 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
CX Acidic pKa: 12.21 | CX Basic pKa: | CX LogP: 6.48 | CX LogD: 6.48 |
Aromatic Rings: 0 | Heavy Atoms: 45 | QED Weighted: 0.06 | Np Likeness Score: 1.48 |
1. Cateni F, Bonivento P, Procida G, Zacchigna M, Gabrielli Favretto L, Scialino G, Banfi E.. (2007) Chemoenzymatic synthesis and antimicrobial activity evaluation of monoglucosyl diglycerides., 15 (2): [PMID:17088068] [10.1016/j.bmc.2006.10.045] |
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