ID: ALA3558806
Chembl Id: CHEMBL3558806
PubChem CID: 117796567
Max Phase: Preclinical
Molecular Formula: C21H41N7O
Molecular Weight: 407.61
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C=C(C)CNC(=N)NCCCCCCN1CCCCCCCCNC(=N)NC1=O
Standard InChI: InChI=1S/C21H41N7O/c1-18(2)17-26-19(22)24-13-10-6-8-12-16-28-15-11-7-4-3-5-9-14-25-20(23)27-21(28)29/h1,3-17H2,2H3,(H3,22,24,26)(H3,23,25,27,29)
Standard InChI Key: SVXUBIJUBAIEGF-UHFFFAOYSA-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: 407.61 | Molecular Weight (Monoisotopic): 407.3373 | AlogP: 3.13 | #Rotatable Bonds: 9 |
| Polar Surface Area: 116.13 | Molecular Species: BASE | HBA: 3 | HBD: 6 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.29 | CX Basic pKa: 12.23 | CX LogP: 2.44 | CX LogD: 0.38 |
| Aromatic Rings: ┄ | Heavy Atoms: 29 | QED Weighted: 0.15 | Np Likeness Score: -0.16 |
| 1. Maccari G, Deodato D, Fiorucci D, Orofino F, Truglio GI, Pasero C, Martini R, De Luca F, Docquier JD, Botta M.. (2017) Design and synthesis of a novel inhibitor of T. Viride chitinase through an in silico target fishing protocol., 27 (15): [PMID:28610983] [10.1016/j.bmcl.2017.06.016] |
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