ID: ALA4648350
Chembl Id: CHEMBL4648350
Cas Number: 28363-70-4
PubChem CID: 14107683
Max Phase: Preclinical
Molecular Formula: C11H14N2O
Molecular Weight: 190.25
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CNCCc1c[nH]c2cccc(O)c12
Standard InChI: InChI=1S/C11H14N2O/c1-12-6-5-8-7-13-9-3-2-4-10(14)11(8)9/h2-4,7,12-14H,5-6H2,1H3
Standard InChI Key: MTJOWJUQGYWRHT-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Natural Product: Yes | 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 |
| 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: 190.25 | Molecular Weight (Monoisotopic): 190.1106 | AlogP: 1.64 | #Rotatable Bonds: 3 |
| Polar Surface Area: 48.05 | Molecular Species: BASE | HBA: 2 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.11 | CX Basic pKa: 10.40 | CX LogP: 0.57 | CX LogD: -0.89 |
| Aromatic Rings: 2 | Heavy Atoms: 14 | QED Weighted: 0.69 | Np Likeness Score: 0.67 |
| 1. Sherwood AM, Halberstadt AL, Klein AK, McCorvy JD, Kaylo KW, Kargbo RB, Meisenheimer P.. (2020) Synthesis and Biological Evaluation of Tryptamines Found in Hallucinogenic Mushrooms: Norbaeocystin, Baeocystin, Norpsilocin, and Aeruginascin., 83 (2): [PMID:32077284] [10.1021/acs.jnatprod.9b01061] |
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