| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3133722
Max Phase: Preclinical
Molecular Formula: C13H16N4O3
Molecular Weight: 276.30
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCN1C(=O)N[C@H]2[C@@H]3NC(=O)c4cccn4[C@@H]3C[C@]21O
Standard InChI: InChI=1S/C13H16N4O3/c1-2-17-12(19)15-10-9-8(6-13(10,17)20)16-5-3-4-7(16)11(18)14-9/h3-5,8-10,20H,2,6H2,1H3,(H,14,18)(H,15,19)/t8-,9-,10+,13+/m1/s1
Standard InChI Key: HLLPPOLQDDCOPH-DNJQJEMRSA-N
Associated Targets(Human)
Raji 5516 Activities
DU-145 51482 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: 276.30 | Molecular Weight (Monoisotopic): 276.1222 | AlogP: -0.35 | #Rotatable Bonds: 1 |
| Polar Surface Area: 86.60 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.36 | CX Basic pKa: | CX LogP: -0.43 | CX LogD: -0.43 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.65 | Np Likeness Score: 0.92 |
References
| 1. Li Z, Shigeoka D, Caulfield TR, Kawachi T, Qiu Y, Kamon T, Arai M, Tun HW, Yoshimitsu T. (2013) An integrated approach to the discovery of potent agelastatin A analogues for brain tumors: chemical synthesis and biological, physicochemical and CNS pharmacokinetic analyses, 4 (7): [10.1039/C3MD00094J] |
Source
Source(1):