ID: ALA609729
Chembl Id: CHEMBL609729
PubChem CID: 16657874
Max Phase: Preclinical
Molecular Formula: C11H16ClN3O2
Molecular Weight: 257.72
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(Cl)c1ccc(NCCCN)c([N+](=O)[O-])c1
Standard InChI: InChI=1S/C11H16ClN3O2/c1-8(12)9-3-4-10(14-6-2-5-13)11(7-9)15(16)17/h3-4,7-8,14H,2,5-6,13H2,1H3
Standard InChI Key: YDDPGVMQPXDRSI-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: 257.72 | Molecular Weight (Monoisotopic): 257.0931 | AlogP: 2.66 | #Rotatable Bonds: 6 |
| Polar Surface Area: 81.19 | Molecular Species: BASE | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 9.82 | CX LogP: 2.30 | CX LogD: -0.02 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.36 | Np Likeness Score: -1.09 |
| 1. Pan C, Mezei M, Mujtaba S, Muller M, Zeng L, Li J, Wang Z, Zhou MM.. (2007) Structure-guided optimization of small molecules inhibiting human immunodeficiency virus 1 Tat association with the human coactivator p300/CREB binding protein-associated factor., 50 (10): [PMID:17444627] [10.1021/jm070014g] |
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