ID: ALA279418
Chembl Id: CHEMBL279418
PubChem CID: 10249907
Max Phase: Preclinical
Molecular Formula: C22H37N3O3
Molecular Weight: 391.56
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCCCCCCCN
Standard InChI: InChI=1S/C22H37N3O3/c1-2-10-21(27)25-20(17-18-11-13-19(26)14-12-18)22(28)24-16-9-7-5-3-4-6-8-15-23/h11-14,20,26H,2-10,15-17,23H2,1H3,(H,24,28)(H,25,27)/t20-/m0/s1
Standard InChI Key: HMTHRCVPIDPOKE-FQEVSTJZSA-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: 391.56 | Molecular Weight (Monoisotopic): 391.2835 | AlogP: 3.03 | #Rotatable Bonds: 15 |
| 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: 2.32 | CX LogD: 0.68 |
| Aromatic Rings: 1 | Heavy Atoms: 28 | QED Weighted: 0.34 | Np Likeness Score: 0.02 |
| 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] |
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