ID: ALA2270639
Chembl Id: CHEMBL2270639
Cas Number: 122380-19-2
PubChem CID: 180099
Max Phase: Preclinical
Molecular Formula: C22H22N4O5
Molecular Weight: 422.44
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CN1C(=O)[C@](O)(Cc2ccccc2)N(C)C(=O)[C@@H]1Cc1c[nH]c2cccc([N+](=O)[O-])c12
Standard InChI: InChI=1S/C22H22N4O5/c1-24-18(11-15-13-23-16-9-6-10-17(19(15)16)26(30)31)20(27)25(2)22(29,21(24)28)12-14-7-4-3-5-8-14/h3-10,13,18,23,29H,11-12H2,1-2H3/t18-,22+/m0/s1
Standard InChI Key: PCCPGPMTZJOQFC-PGRDOPGGSA-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 |
|---|
| Molecular Weight: 422.44 | Molecular Weight (Monoisotopic): 422.1590 | AlogP: 1.85 | #Rotatable Bonds: 5 |
| Polar Surface Area: 119.78 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 11.07 | CX Basic pKa: ┄ | CX LogP: 2.46 | CX LogD: 2.46 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.48 | Np Likeness Score: 0.24 |
| 1. King RR, Lawrence CH, Gray JA.. (2001) Herbicidal properties of the thaxtomin group of phytotoxins., 49 (5): [PMID:11368592] [10.1021/jf0012998] |
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