ID: ALA101538
Chembl Id: CHEMBL101538
PubChem CID: 44330815
Max Phase: Preclinical
Molecular Formula: C24H47N3O2S
Molecular Weight: 441.73
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCCCCCCCCCC(=O)N1CCCCC1CNC(=O)[C@@H](N)CCSC
Standard InChI: InChI=1S/C24H47N3O2S/c1-3-4-5-6-7-8-9-10-11-12-16-23(28)27-18-14-13-15-21(27)20-26-24(29)22(25)17-19-30-2/h21-22H,3-20,25H2,1-2H3,(H,26,29)/t21?,22-/m0/s1
Standard InChI Key: ICFLJHGXRDQSAM-KEKNWZKVSA-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: 441.73 | Molecular Weight (Monoisotopic): 441.3389 | AlogP: 4.88 | #Rotatable Bonds: 17 |
| Polar Surface Area: 75.43 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 8.42 | CX LogP: 4.79 | CX LogD: 3.74 |
| Aromatic Rings: ┄ | Heavy Atoms: 30 | QED Weighted: 0.32 | Np Likeness Score: -0.50 |
| 1. Shearer BG, Sullivan JP, Carter JP, Mathew RM, Waid P, Connor JR, Patch RJ, Burch RM.. (1991) Substituted 2-(aminomethyl)piperidines: a novel class of selective protein kinase C inhibitors., 34 (9): [PMID:1895309] [10.1021/jm00113a038] |
Source(1):
