ID: ALA85371
Chembl Id: CHEMBL85371
PubChem CID: 44318764
Max Phase: Preclinical
Molecular Formula: C19H24N2O2
Molecular Weight: 312.41
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C[C@H](NCc1ccc(OCCCc2ccccc2)cc1)C(N)=O
Standard InChI: InChI=1S/C19H24N2O2/c1-15(19(20)22)21-14-17-9-11-18(12-10-17)23-13-5-8-16-6-3-2-4-7-16/h2-4,6-7,9-12,15,21H,5,8,13-14H2,1H3,(H2,20,22)/t15-/m0/s1
Standard InChI Key: KYGCCDPEFAOIFA-HNNXBMFYSA-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 |
|---|
| 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: 312.41 | Molecular Weight (Monoisotopic): 312.1838 | AlogP: 2.66 | #Rotatable Bonds: 9 |
| Polar Surface Area: 64.35 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 7.93 | CX LogP: 3.07 | CX LogD: 2.43 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.70 | Np Likeness Score: -0.74 |
| 1. Pevarello P, Bonsignori A, Caccia C, Amici R, McArthur RA, Fariello RG, Salvati P, Varasi M.. (1999) Sodium channel activity and sigma binding of 2-aminopropanamide anticonvulsants., 9 (17): [PMID:10498200] [10.1016/s0960-894x(99)00415-1] |
Source(1):
