| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2312288
Max Phase: Preclinical
Molecular Formula: C20H19N7O
Molecular Weight: 373.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(C)c1ccc(/N=N/c2nc(OCc3ccccc3)c3nc[nH]c3n2)cc1
Standard InChI: InChI=1S/C20H19N7O/c1-27(2)16-10-8-15(9-11-16)25-26-20-23-18-17(21-13-22-18)19(24-20)28-12-14-6-4-3-5-7-14/h3-11,13H,12H2,1-2H3,(H,21,22,23,24)/b26-25+
Standard InChI Key: NLCHIPOIIKLKKA-OCEACIFDSA-N
Associated Targets(Human)
6-O-methylguanine-DNA methyltransferase 451 Activities
DU-145 51482 Activities
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Associated Targets(non-human)
EMT6 738 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 373.42 | Molecular Weight (Monoisotopic): 373.1651 | AlogP: 4.41 | #Rotatable Bonds: 6 |
| Polar Surface Area: 91.65 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.72 | CX Basic pKa: 3.51 | CX LogP: 5.06 | CX LogD: 5.04 |
| Aromatic Rings: 4 | Heavy Atoms: 28 | QED Weighted: 0.51 | Np Likeness Score: -0.89 |
References
| 1. Zhu R, Baumann RP, Penketh PG, Shyam K, Sartorelli AC.. (2013) Hypoxia-selective O6-alkylguanine-DNA alkyltransferase inhibitors: design, synthesis, and evaluation of 6-(benzyloxy)-2-(aryldiazenyl)-9H-purines as prodrugs of O6-benzylguanine., 56 (3): [PMID:23311288] [10.1021/jm301804p] |
Source
Source(1):