ID: ALA1900714
Chembl Id: CHEMBL1900714
PubChem CID: 53315550
Max Phase: Preclinical
Molecular Formula: C21H23N
Molecular Weight: 289.42
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)CN(C)c1ccc(/C=C2\C=Cc3ccccc32)cc1
Standard InChI: InChI=1S/C21H23N/c1-16(2)15-22(3)20-12-8-17(9-13-20)14-19-11-10-18-6-4-5-7-21(18)19/h4-14,16H,15H2,1-3H3/b19-14+
Standard InChI Key: PJQCJAYMLUWRGE-XMHGGMMESA-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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 289.42 | Molecular Weight (Monoisotopic): 289.1830 | AlogP: 5.35 | #Rotatable Bonds: 4 |
| Polar Surface Area: 3.24 | Molecular Species: NEUTRAL | HBA: 1 | HBD: ┄ |
| #RO5 Violations: 1 | HBA (Lipinski): 1 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: 5.46 | CX LogP: 5.74 | CX LogD: 5.73 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.73 | Np Likeness Score: -0.51 |
| 1. PubChem BioAssay data set, |
Source(1):
