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SID87544602
ID: ALA1705734
Chembl Id: CHEMBL1705734
PubChem CID: 17608985
Max Phase: Preclinical
Molecular Formula: C18H18N2
Molecular Weight: 262.36
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: Nc1ccc2c(c1)C1C=CCC1C(c1ccccc1)N2
Standard InChI: InChI=1S/C18H18N2/c19-13-9-10-17-16(11-13)14-7-4-8-15(14)18(20-17)12-5-2-1-3-6-12/h1-7,9-11,14-15,18,20H,8,19H2
Standard InChI Key: TYPNMGOVFQIUNI-UHFFFAOYSA-N
Associated Targets(Human)
Molecule Features
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 |
Drug Indications
MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Calculated Properties
Molecular Weight: 262.36 | Molecular Weight (Monoisotopic): 262.1470 | AlogP: 4.10 | #Rotatable Bonds: 1 |
Polar Surface Area: 38.05 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
#RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
CX Acidic pKa: ┄ | CX Basic pKa: 5.81 | CX LogP: 3.16 | CX LogD: 3.15 |
Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.60 | Np Likeness Score: -0.33 |
References
1. PubChem BioAssay data set, |