| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4872645
Max Phase: Preclinical
Molecular Formula: C10H13N3O3
Molecular Weight: 223.23
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COC(=O)N(C)/N=N/c1ccc(CO)cc1
Standard InChI: InChI=1S/C10H13N3O3/c1-13(10(15)16-2)12-11-9-5-3-8(7-14)4-6-9/h3-6,14H,7H2,1-2H3/b12-11+
Standard InChI Key: XEIRWIOYOUELMY-VAWYXSNFSA-N
Associated Targets(Human)
DNA 187 Activities
A 172 535 Activities
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WM 266-4 208 Activities
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NCI-H1299 3248 Activities
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MDA-MB-238 12 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: Unknown | 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 |
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Properties
| Molecular Weight: 223.23 | Molecular Weight (Monoisotopic): 223.0957 | AlogP: 1.88 | #Rotatable Bonds: 3 |
| Polar Surface Area: 74.49 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 1.98 | CX LogD: 1.98 |
| Aromatic Rings: 1 | Heavy Atoms: 16 | QED Weighted: 0.63 | Np Likeness Score: -0.40 |
References
| 1. Walunj D, Thankarajan E, Prasad C, Tuchinsky H, Baldan S, Sherman MY, Patsenker L, Gellerman G.. (2021) Targeted methylation facilitates DNA double strand breaks and enhances cancer suppression: A DNA intercalating/methylating dual-action chimera Amonafidazene., 225 [PMID:34507011] [10.1016/j.ejmech.2021.113811] |
Source
Source(1):