ID: ALA2253495
Max Phase: Preclinical
Molecular Formula: C14H18Cl2N2O4
Molecular Weight: 349.21
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: N[C@@H](CCCCNC(=O)COc1ccc(Cl)cc1Cl)C(=O)O
Standard InChI: InChI=1S/C14H18Cl2N2O4/c15-9-4-5-12(10(16)7-9)22-8-13(19)18-6-2-1-3-11(17)14(20)21/h4-5,7,11H,1-3,6,8,17H2,(H,18,19)(H,20,21)/t11-/m0/s1
Standard InChI Key: FCYZQCWMUWZWEC-NSHDSACASA-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: 349.21 | Molecular Weight (Monoisotopic): 348.0644 | AlogP: 2.07 | #Rotatable Bonds: 9 |
| Polar Surface Area: 101.65 | Molecular Species: ZWITTERION | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 2.15 | CX Basic pKa: 9.53 | CX LogP: -0.43 | CX LogD: -0.43 |
| Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.59 | Np Likeness Score: -0.83 |
| 1. Chollet JF, Delétage C, Faucher M, Miginiac L, Bonnemain JL.. (1997) Synthesis and structure-activity relationships of some pesticides with an alpha-amino acid function., 1336 (2): [PMID:9305806] [10.1016/s0304-4165(97)00041-x] |
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