ID: ALA3704772
Chembl Id: CHEMBL3704772
PubChem CID: 118797805
Max Phase: Preclinical
Molecular Formula: C24H32N4O2
Molecular Weight: 408.55
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(CN1Cc2cc(Oc3ccccc3)ccc2N=C1N)C(=O)NCCC(C)(C)C
Standard InChI: InChI=1S/C24H32N4O2/c1-17(22(29)26-13-12-24(2,3)4)15-28-16-18-14-20(10-11-21(18)27-23(28)25)30-19-8-6-5-7-9-19/h5-11,14,17H,12-13,15-16H2,1-4H3,(H2,25,27)(H,26,29)
Standard InChI Key: VPQNADLZZTVAMP-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: 408.55 | Molecular Weight (Monoisotopic): 408.2525 | AlogP: 4.43 | #Rotatable Bonds: 7 |
| Polar Surface Area: 79.95 | Molecular Species: BASE | HBA: 5 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 9.51 | CX LogP: 3.82 | CX LogD: 2.48 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.71 | Np Likeness Score: -0.53 |
| 1. (2015) Inhibition of memapsin 1 cleavage in the treatment of diabetes, |
Source(1):
