ID: ALA78664
Chembl Id: CHEMBL78664
Cas Number: 10228-56-5
PubChem CID: 44317218
Max Phase: Preclinical
Molecular Formula: C13H16N4O4
Molecular Weight: 292.30
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCN(CCC)c1c([N+](=O)[O-])cc(C#N)cc1[N+](=O)[O-]
Standard InChI: InChI=1S/C13H16N4O4/c1-3-5-15(6-4-2)13-11(16(18)19)7-10(9-14)8-12(13)17(20)21/h7-8H,3-6H2,1-2H3
Standard InChI Key: ZXNFBRXUWSUFFD-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: 292.30 | Molecular Weight (Monoisotopic): 292.1172 | AlogP: 3.00 | #Rotatable Bonds: 7 |
| Polar Surface Area: 113.31 | Molecular Species: NEUTRAL | HBA: 6 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 3.58 | CX LogD: 3.58 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.56 | Np Likeness Score: -1.32 |
| 1. Bhattacharya G, Salem MM, Werbovetz KA.. (2002) Antileishmanial dinitroaniline sulfonamides with activity against parasite tubulin., 12 (17): [PMID:12161141] [10.1016/s0960-894x(02)00465-1] |
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