ID: ALA2270895
Chembl Id: CHEMBL2270895
PubChem CID: 729619
Max Phase: Preclinical
Molecular Formula: C12H11NO4
Molecular Weight: 233.22
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(O)C[C@@H](C(=O)O)c1c[nH]c2ccccc12
Standard InChI: InChI=1S/C12H11NO4/c14-11(15)5-8(12(16)17)9-6-13-10-4-2-1-3-7(9)10/h1-4,6,8,13H,5H2,(H,14,15)(H,16,17)/t8-/m1/s1
Standard InChI Key: HVTXQEBIPXLXDW-MRVPVSSYSA-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: 233.22 | Molecular Weight (Monoisotopic): 233.0688 | AlogP: 1.81 | #Rotatable Bonds: 4 |
| Polar Surface Area: 90.39 | Molecular Species: ACID | HBA: 2 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.22 | CX Basic pKa: | CX LogP: 1.38 | CX LogD: -3.25 |
| Aromatic Rings: 2 | Heavy Atoms: 17 | QED Weighted: 0.75 | Np Likeness Score: 0.20 |
| 1. Armstrong DW, Liu YS, He L, Ekborg-Ott KH, Barnes CL, Hammer CF.. (2002) Potent enantioselective auxin: indole-3-succinic acid., 50 (3): [PMID:11804515] [10.1021/jf010991f] |
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