ID: ALA130532
Chembl Id: CHEMBL130532
PubChem CID: 44353023
Max Phase: Preclinical
Molecular Formula: C30H36O14
Molecular Weight: 620.60
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C=C(C)CC(=O)O[C@@H]1[C@@H](O)C2(CCC(=C)[C@@H](OC(C)=O)[C@H](C)Cc3ccccc3)OC(C(=O)O)C(O)(C(=O)O)C1(C(=O)O)O2
Standard InChI: InChI=1S/C30H36O14/c1-15(2)13-20(32)42-23-22(33)28(43-24(25(34)35)29(40,26(36)37)30(23,44-28)27(38)39)12-11-16(3)21(41-18(5)31)17(4)14-19-9-7-6-8-10-19/h6-10,17,21-24,33,40H,1,3,11-14H2,2,4-5H3,(H,34,35)(H,36,37)(H,38,39)/t17-,21-,22-,23-,24?,28?,29?,30?/m1/s1
Standard InChI Key: IGONKFXMKMFPHV-GRYWDFLHSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 620.60 | Molecular Weight (Monoisotopic): 620.2105 | AlogP: 1.22 | #Rotatable Bonds: 14 |
| Polar Surface Area: 223.42 | Molecular Species: ACID | HBA: 11 | HBD: 5 |
| #RO5 Violations: 2 | HBA (Lipinski): 14 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 2.84 | CX Basic pKa: | CX LogP: 2.61 | CX LogD: -6.15 |
| Aromatic Rings: 1 | Heavy Atoms: 44 | QED Weighted: 0.15 | Np Likeness Score: 2.00 |
| 1. Ponpipom MM, Girotra NN, Bugianesi RL, Roberts CD, Berger GD, Burk RM, Marquis RW, Parsons WH, Bartizal KF, Bergstom JD.. (1994) Structure-activity relationships of C1 and C6 side chains of zaragozic acid A derivatives., 37 (23): [PMID:7966163] [10.1021/jm00049a022] |
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