ID: ALA1707715
Chembl Id: CHEMBL1707715
PubChem CID: 25199539
Max Phase: Preclinical
Molecular Formula: C12H13N3O3
Molecular Weight: 247.25
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1cc(NCC(=O)c2ccc(O)c(O)c2)[nH]n1
Standard InChI: InChI=1S/C12H13N3O3/c1-7-4-12(15-14-7)13-6-11(18)8-2-3-9(16)10(17)5-8/h2-5,16-17H,6H2,1H3,(H2,13,14,15)
Standard InChI Key: LHXYNDSGEDISEA-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: 247.25 | Molecular Weight (Monoisotopic): 247.0957 | AlogP: 1.42 | #Rotatable Bonds: 4 |
| Polar Surface Area: 98.24 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 4 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 7.85 | CX Basic pKa: 3.65 | CX LogP: 0.60 | CX LogD: 0.47 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.48 | Np Likeness Score: -0.69 |
| 1. PubChem BioAssay data set, |
Source(1):
