ID: ALA4779424
Chembl Id: CHEMBL4779424
Cas Number: 20173-36-8
PubChem CID: 20678881
Max Phase: Preclinical
Molecular Formula: C11H16N2
Molecular Weight: 176.26
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CN(C)CC/C=C/c1cccnc1
Standard InChI: InChI=1S/C11H16N2/c1-13(2)9-4-3-6-11-7-5-8-12-10-11/h3,5-8,10H,4,9H2,1-2H3/b6-3+
Standard InChI Key: ZZHZSKGOOLOJFA-ZZXKWVIFSA-N
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| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
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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: 176.26 | Molecular Weight (Monoisotopic): 176.1313 | AlogP: 2.05 | #Rotatable Bonds: 4 |
| Polar Surface Area: 16.13 | Molecular Species: BASE | HBA: 2 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 9.76 | CX LogP: 1.60 | CX LogD: -0.74 |
| Aromatic Rings: 1 | Heavy Atoms: 13 | QED Weighted: 0.70 | Np Likeness Score: -0.44 |
| 1. Lin SX,Curtis MA,Sperry J. (2020) Pyridine alkaloids with activity in the central nervous system., 28 (24): [PMID:33120080] [10.1016/j.bmc.2020.115820] |
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