ID: ALA315738
Chembl Id: CHEMBL315738
PubChem CID: 15550081
Max Phase: Preclinical
Molecular Formula: C17H20FN3O
Molecular Weight: 301.37
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C[C@@H](NCc1ccc(NCc2cccc(F)c2)cc1)C(N)=O
Standard InChI: InChI=1S/C17H20FN3O/c1-12(17(19)22)20-10-13-5-7-16(8-6-13)21-11-14-3-2-4-15(18)9-14/h2-9,12,20-21H,10-11H2,1H3,(H2,19,22)/t12-/m1/s1
Standard InChI Key: HODIPNPBBMWJEC-GFCCVEGCSA-N
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| 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 |
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| Molecular Weight: 301.37 | Molecular Weight (Monoisotopic): 301.1590 | AlogP: 2.40 | #Rotatable Bonds: 7 |
| Polar Surface Area: 67.15 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 8.14 | CX LogP: 2.11 | CX LogD: 1.30 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.74 | Np Likeness Score: -1.52 |
| 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] |
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