ID: ALA3893028
Chembl Id: CHEMBL3893028
PubChem CID: 44483339
Max Phase: Preclinical
Molecular Formula: C14H11NO3
Molecular Weight: 241.25
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC1(C)C(=O)N=C2c3ccccc3C(=O)C(=O)C21
Standard InChI: InChI=1S/C14H11NO3/c1-14(2)9-10(15-13(14)18)7-5-3-4-6-8(7)11(16)12(9)17/h3-6,9H,1-2H3
Standard InChI Key: AJVXVYTVAAWZAP-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: 241.25 | Molecular Weight (Monoisotopic): 241.0739 | AlogP: 1.42 | #Rotatable Bonds: ┄ |
| Polar Surface Area: 63.57 | Molecular Species: NEUTRAL | HBA: 3 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.65 | CX Basic pKa: ┄ | CX LogP: 2.03 | CX LogD: 2.03 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.65 | Np Likeness Score: 0.40 |
| 1. (2015) Compounds and methods for treating tuberculosis infection, |
Source(1):
