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ID: ALA126750
Max Phase: Preclinical
Molecular Formula: C38H38O10
Molecular Weight: 654.71
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=C(C)[C@@]12OC3(c4ccccc4)O[C@@H]1[C@@H]1[C@@H]4O[C@]4(CO)[C@@H](O)[C@]4(O)C(=O)C(C)=C[C@H]4[C@@]1(O3)[C@H](C)[C@H]2OC(=O)/C=C/C=C/c1ccccc1
Standard InChI: InChI=1S/C38H38O10/c1-21(2)36-30(44-27(40)18-12-11-15-24-13-7-5-8-14-24)23(4)37-26-19-22(3)29(41)35(26,43)33(42)34(20-39)31(45-34)28(37)32(36)46-38(47-36,48-37)25-16-9-6-10-17-25/h5-19,23,26,28,30-33,39,42-43H,1,20H2,2-4H3/b15-11+,18-12+/t23-,26-,28+,30-,31+,32-,33-,34+,35-,36+,37+,38?/m1/s1
Standard InChI Key: DLEDLHFNQDHEOJ-HBJWEEFJSA-N
Associated Targets(Human)
Panel NCI-60 (60 carcinoma cell lines) (1088 Activities)
TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
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HSPA5 Tchem 78 kDa glucose-regulated protein (3319 Activities)
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ATAD5 Tbio ATPase family AAA domain-containing protein 5 (122566 Activities)
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APEX1 Tchem DNA-(apurinic or apyrimidinic site) lyase (38016 Activities)
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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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 654.71 | Molecular Weight (Monoisotopic): 654.2465 | AlogP: 3.12 | #Rotatable Bonds: 7 |
| Polar Surface Area: 144.28 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.65 | CX Basic pKa: | CX LogP: 4.86 | CX LogD: 4.86 |
| Aromatic Rings: 2 | Heavy Atoms: 48 | QED Weighted: 0.13 | Np Likeness Score: 3.01 |
References
| 1. Shao L, Lewin NE, Lorenzo PS, Hu Z, Enyedy IJ, Garfield SH, Stone JC, Marner FJ, Blumberg PM, Wang S.. (2001) Iridals are a novel class of ligands for phorbol ester receptors with modest selectivity for the RasGRP receptor subfamily., 44 (23): [PMID:11689073] [10.1021/jm010258f] |
| 2. PubChem BioAssay data set, |
Source
Source(2):