ID: ALA2270636
Max Phase: Preclinical
Molecular Formula: C22H22N4O7
Molecular Weight: 454.44
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CN1C(=O)[C@](O)(Cc2ccc(O)c(O)c2)N(C)C(=O)[C@@H]1Cc1c[nH]c2cccc([N+](=O)[O-])c12
Standard InChI: InChI=1S/C22H22N4O7/c1-24-16(9-13-11-23-14-4-3-5-15(19(13)14)26(32)33)20(29)25(2)22(31,21(24)30)10-12-6-7-17(27)18(28)8-12/h3-8,11,16,23,27-28,31H,9-10H2,1-2H3/t16-,22+/m0/s1
Standard InChI Key: NJJFTPZLHKIMEF-KSFYIVLOSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 454.44 | Molecular Weight (Monoisotopic): 454.1488 | AlogP: 1.26 | #Rotatable Bonds: 5 |
| Polar Surface Area: 160.24 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 11 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.27 | CX Basic pKa: | CX LogP: 1.85 | CX LogD: 1.85 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.26 | Np Likeness Score: 0.53 |
| 1. King RR, Lawrence CH, Gray JA.. (2001) Herbicidal properties of the thaxtomin group of phytotoxins., 49 (5): [PMID:11368592] [10.1021/jf0012998] |
Source(1):
