ID: ALA3040830
Chembl Id: CHEMBL3040830
PubChem CID: 44597279
Max Phase: Preclinical
Molecular Formula: C23H45N7O
Molecular Weight: 435.66
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: N=C(NCCCCCCCCN1CCCCCCCCNC(=N)NC1=O)NCC1CC1
Standard InChI: InChI=1S/C23H45N7O/c24-21(28-19-20-13-14-20)26-15-9-5-1-3-7-11-17-30-18-12-8-4-2-6-10-16-27-22(25)29-23(30)31/h20H,1-19H2,(H3,24,26,28)(H3,25,27,29,31)
Standard InChI Key: HCDTZIJVNOVZON-UHFFFAOYSA-N
ALA3040830
CID 72946691| 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: 435.66 | Molecular Weight (Monoisotopic): 435.3686 | AlogP: 3.74 | #Rotatable Bonds: 11 |
| 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: 11.32 | CX Basic pKa: 12.61 | CX LogP: 3.17 | CX LogD: 1.07 |
| Aromatic Rings: ┄ | Heavy Atoms: 31 | QED Weighted: 0.17 | Np Likeness Score: -0.19 |
| 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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