ID: ALA4205435
Chembl Id: CHEMBL4205435
PubChem CID: 7665603
Max Phase: Preclinical
Molecular Formula: C23H22N4O3
Molecular Weight: 402.45
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1nn(-c2ccccc2)c(C)c1NC(=O)COC(=O)Cc1c[nH]c2ccccc12
Standard InChI: InChI=1S/C23H22N4O3/c1-15-23(16(2)27(26-15)18-8-4-3-5-9-18)25-21(28)14-30-22(29)12-17-13-24-20-11-7-6-10-19(17)20/h3-11,13,24H,12,14H2,1-2H3,(H,25,28)
Standard InChI Key: YRMWPBPEAQJBTF-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 402.45 | Molecular Weight (Monoisotopic): 402.1692 | AlogP: 3.69 | #Rotatable Bonds: 6 |
| Polar Surface Area: 89.01 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 11.57 | CX Basic pKa: 2.31 | CX LogP: 3.18 | CX LogD: 3.18 |
| Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.48 | Np Likeness Score: -1.53 |
| 1. De Vita E, Schüler P, Lovell S, Lohbeck J, Kullmann S, Rabinovich E, Sananes A, Heßling B, Hamon V, Papo N, Hess J, Tate EW, Gunkel N, Miller AK.. (2018) Depsipeptides Featuring a Neutral P1 Are Potent Inhibitors of Kallikrein-Related Peptidase 6 with On-Target Cellular Activity., 61 (19): [PMID:30212625] [10.1021/acs.jmedchem.8b01106] |
Source(1):
