ID: ALA1717530
Chembl Id: CHEMBL1717530
PubChem CID: 25067471
Max Phase: Preclinical
Molecular Formula: C13H14Cl2N2O3
Molecular Weight: 244.25
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cl.Cl.O=C(CNc1ccncc1)c1ccc(O)c(O)c1
Standard InChI: InChI=1S/C13H12N2O3.2ClH/c16-11-2-1-9(7-12(11)17)13(18)8-15-10-3-5-14-6-4-10;;/h1-7,16-17H,8H2,(H,14,15);2*1H
Standard InChI Key: PXBOPSZCVOANEQ-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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 244.25 | Molecular Weight (Monoisotopic): 244.0848 | AlogP: 1.79 | #Rotatable Bonds: 4 |
| Polar Surface Area: 82.45 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 7.86 | CX Basic pKa: 5.92 | CX LogP: 0.77 | CX LogD: 0.71 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.56 | Np Likeness Score: -0.48 |
| 1. PubChem BioAssay data set, |
Source(1):
