ID: ALA3945250
Chembl Id: CHEMBL3945250
Cas Number: 1431368-48-7
PubChem CID: 61815034
Max Phase: Preclinical
Molecular Formula: C14H20N2
Molecular Weight: 216.33
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: c1ccc(C2CC2NC2CCNCC2)cc1
Standard InChI: InChI=1S/C14H20N2/c1-2-4-11(5-3-1)13-10-14(13)16-12-6-8-15-9-7-12/h1-5,12-16H,6-10H2
Standard InChI Key: BASFYRLYJAZPPL-UHFFFAOYSA-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: 216.33 | Molecular Weight (Monoisotopic): 216.1626 | AlogP: 1.88 | #Rotatable Bonds: 3 |
| Polar Surface Area: 24.06 | Molecular Species: BASE | HBA: 2 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 10.15 | CX LogP: 1.42 | CX LogD: -1.72 |
| Aromatic Rings: 1 | Heavy Atoms: 16 | QED Weighted: 0.81 | Np Likeness Score: -0.34 |
| 1. Geldenhuys WJ, Yonutas HM, Morris DL, Sullivan PG, Darvesh AS, Leeper TC.. (2016) Identification of small molecules that bind to the mitochondrial protein mitoNEET., 26 (21): [PMID:27687671] [10.1016/j.bmcl.2016.09.009] |
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