ID: ALA307991
Chembl Id: CHEMBL307991
Cas Number: 485347-82-8
PubChem CID: 44310556
Max Phase: Preclinical
Molecular Formula: C8H10N4
Molecular Weight: 162.20
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: NCc1nc2cc(N)ccc2[nH]1
Standard InChI: InChI=1S/C8H10N4/c9-4-8-11-6-2-1-5(10)3-7(6)12-8/h1-3H,4,9-10H2,(H,11,12)
Standard InChI Key: RHRBZOCKNVBXCP-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 162.20 | Molecular Weight (Monoisotopic): 162.0905 | AlogP: 0.60 | #Rotatable Bonds: 1 |
| Polar Surface Area: 80.72 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 12.45 | CX Basic pKa: 7.94 | CX LogP: -0.37 | CX LogD: -1.01 |
| Aromatic Rings: 2 | Heavy Atoms: 12 | QED Weighted: 0.54 | Np Likeness Score: -1.30 |
| 1. Wang X, Choe Y, Craik CS, Ellman JA.. (2002) Design and synthesis of novel inhibitors of gelatinase B., 12 (16): [PMID:12127537] [10.1016/s0960-894x(02)00365-7] |
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