ID: ALA80640
Chembl Id: CHEMBL80640
PubChem CID: 44317211
Max Phase: Preclinical
Molecular Formula: C13H19N5O5
Molecular Weight: 325.33
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCN(CCC)c1c([N+](=O)[O-])cc(C(=N)NO)cc1[N+](=O)[O-]
Standard InChI: InChI=1S/C13H19N5O5/c1-3-5-16(6-4-2)12-10(17(20)21)7-9(13(14)15-19)8-11(12)18(22)23/h7-8,19H,3-6H2,1-2H3,(H2,14,15)
Standard InChI Key: UMRRODDASDPPGK-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: 325.33 | Molecular Weight (Monoisotopic): 325.1386 | AlogP: 2.43 | #Rotatable Bonds: 8 |
| Polar Surface Area: 145.63 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 10 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 7.32 | CX LogP: 2.70 | CX LogD: 2.44 |
| Aromatic Rings: 1 | Heavy Atoms: 23 | QED Weighted: 0.29 | Np Likeness Score: -0.77 |
| 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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