ID: ALA3980196
Chembl Id: CHEMBL3980196
PubChem CID: 134152948
Max Phase: Preclinical
Molecular Formula: C12H10N6O5
Molecular Weight: 318.25
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cn1c2c(N)cc(N)cc2c(=O)n2nc(C(=O)O)c([N+](=O)[O-])c12
Standard InChI: InChI=1S/C12H10N6O5/c1-16-8-5(2-4(13)3-6(8)14)11(19)17-10(16)9(18(22)23)7(15-17)12(20)21/h2-3H,13-14H2,1H3,(H,20,21)
Standard InChI Key: WIYALYURZUXHPW-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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: 318.25 | Molecular Weight (Monoisotopic): 318.0713 | AlogP: -0.04 | #Rotatable Bonds: 2 |
| Polar Surface Area: 171.78 | Molecular Species: ACID | HBA: 9 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 11 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 4.19 | CX Basic pKa: 3.54 | CX LogP: -1.01 | CX LogD: -3.65 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.34 | Np Likeness Score: -0.95 |
| 1. Norman BH, McDermott JS.. (2017) Targeting the Nerve Growth Factor (NGF) Pathway in Drug Discovery. Potential Applications to New Therapies for Chronic Pain., 60 (1): [PMID:27779399] [10.1021/acs.jmedchem.6b00964] |
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