ID: ALA16259
Chembl Id: CHEMBL16259
PubChem CID: 10091023
Max Phase: Preclinical
Molecular Formula: C21H35N3O3
Molecular Weight: 377.53
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCCCCCCN
Standard InChI: InChI=1S/C21H35N3O3/c1-2-9-20(26)24-19(16-17-10-12-18(25)13-11-17)21(27)23-15-8-6-4-3-5-7-14-22/h10-13,19,25H,2-9,14-16,22H2,1H3,(H,23,27)(H,24,26)/t19-/m0/s1
Standard InChI Key: YKBFJHZDRYDDLG-IBGZPJMESA-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: 377.53 | Molecular Weight (Monoisotopic): 377.2678 | AlogP: 2.64 | #Rotatable Bonds: 14 |
| Polar Surface Area: 104.45 | Molecular Species: BASE | HBA: 4 | HBD: 4 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.43 | CX Basic pKa: 10.28 | CX LogP: 1.87 | CX LogD: 0.23 |
| Aromatic Rings: 1 | Heavy Atoms: 27 | QED Weighted: 0.37 | Np Likeness Score: 0.03 |
| 1. Strømgaard K, Mellor IR, Andersen K, Neagoe I, Pluteanu F, Usherwood PN, Krogsgaard-Larsen P, Jaroszewski JW.. (2002) Solid-phase synthesis and pharmacological evaluation of analogues of PhTX-12-A potent and selective nicotinic acetylcholine receptor antagonist., 12 (8): [PMID:11934578] [10.1016/s0960-894x(02)00120-8] |
Source(1):
