ID: ALA4074111
Chembl Id: CHEMBL4074111
PubChem CID: 137640631
Max Phase: Preclinical
Molecular Formula: C20H29N3O7
Molecular Weight: 423.47
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCOc1ccc(NC(=O)CCCCC(=O)N[C@@H](CCC(=O)NO)C(=O)OC)cc1
Standard InChI: InChI=1S/C20H29N3O7/c1-3-30-15-10-8-14(9-11-15)21-17(24)6-4-5-7-18(25)22-16(20(27)29-2)12-13-19(26)23-28/h8-11,16,28H,3-7,12-13H2,1-2H3,(H,21,24)(H,22,25)(H,23,26)/t16-/m0/s1
Standard InChI Key: CXLRNBDZHYLIHH-INIZCTEOSA-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: 423.47 | Molecular Weight (Monoisotopic): 423.2006 | AlogP: 1.53 | #Rotatable Bonds: 13 |
| Polar Surface Area: 143.06 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 4 |
| #RO5 Violations: ┄ | HBA (Lipinski): 10 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 8.91 | CX Basic pKa: ┄ | CX LogP: 0.57 | CX LogD: 0.56 |
| Aromatic Rings: 1 | Heavy Atoms: 30 | QED Weighted: 0.16 | Np Likeness Score: -0.56 |
| 1. Nikolaou A, Ninou I, Kokotou MG, Kaffe E, Afantitis A, Aidinis V, Kokotos G.. (2018) Hydroxamic Acids Constitute a Novel Class of Autotaxin Inhibitors that Exhibit in Vivo Efficacy in a Pulmonary Fibrosis Model., 61 (8): [PMID:29620892] [10.1021/acs.jmedchem.8b00232] |
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