| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2312287
Max Phase: Preclinical
Molecular Formula: C23H24N8O
Molecular Weight: 428.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN1CCN(c2ccc(/N=N/c3nc(OCc4ccccc4)c4nc[nH]c4n3)cc2)CC1
Standard InChI: InChI=1S/C23H24N8O/c1-30-11-13-31(14-12-30)19-9-7-18(8-10-19)28-29-23-26-21-20(24-16-25-21)22(27-23)32-15-17-5-3-2-4-6-17/h2-10,16H,11-15H2,1H3,(H,24,25,26,27)/b29-28+
Standard InChI Key: XCYCLMGBKCGPNT-ZQHSETAFSA-N
Associated Targets(Human)
6-O-methylguanine-DNA methyltransferase 451 Activities
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 428.50 | Molecular Weight (Monoisotopic): 428.2073 | AlogP: 4.10 | #Rotatable Bonds: 6 |
| Polar Surface Area: 94.89 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.76 | CX Basic pKa: 7.69 | CX LogP: 4.65 | CX LogD: 4.39 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.46 | Np Likeness Score: -1.02 |
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):