ID: ALA192546
Chembl Id: CHEMBL192546
PubChem CID: 135444572
Max Phase: Preclinical
Molecular Formula: C15H11NO7
Molecular Weight: 317.25
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1cc(O)c(C(=O)/C=C/c2ccc(O)c([N+](=O)[O-])c2)c(=O)o1
Standard InChI: InChI=1S/C15H11NO7/c1-8-6-13(19)14(15(20)23-8)12(18)5-3-9-2-4-11(17)10(7-9)16(21)22/h2-7,17,19H,1H3/b5-3+
Standard InChI Key: QYYBACCETRXSEX-HWKANZROSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 317.25 | Molecular Weight (Monoisotopic): 317.0536 | AlogP: 2.16 | #Rotatable Bonds: 4 |
| Polar Surface Area: 130.88 | Molecular Species: ACID | HBA: 7 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 5.81 | CX Basic pKa: ┄ | CX LogP: 2.46 | CX LogD: -0.01 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.38 | Np Likeness Score: -0.02 |
| 1. Cherkasov A, Shi Z, Fallahi M, Hammond GL.. (2005) Successful in silico discovery of novel nonsteroidal ligands for human sex hormone binding globulin., 48 (9): [PMID:15857126] [10.1021/jm049087f] |
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