ID: ALA465078
Max Phase: Preclinical
Molecular Formula: C15H20N2O
Molecular Weight: 244.34
Molecule Type: Small molecule
Associated Items:
Synonyms (1): Tryptamine Isovalerate
Synonyms from Alternative Forms(1):
Canonical SMILES: CC(C)CC(=O)NCCc1c[nH]c2ccccc12
Standard InChI: InChI=1S/C15H20N2O/c1-11(2)9-15(18)16-8-7-12-10-17-14-6-4-3-5-13(12)14/h3-6,10-11,17H,7-9H2,1-2H3,(H,16,18)
Standard InChI Key: TXVZEMGYXBGIEB-UHFFFAOYSA-N
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| Natural Product: Yes | 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: 244.34 | Molecular Weight (Monoisotopic): 244.1576 | AlogP: 2.87 | #Rotatable Bonds: 5 |
| Polar Surface Area: 44.89 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.74 | CX LogD: 2.74 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.83 | Np Likeness Score: -0.52 |
| 1. Shaaban M, Maskey RP, Wagner-Döbler I, Laatsch H.. (2002) Pharacine, a natural p-cyclophane and other indole derivatives from Cytophaga sp. strain AM13.1., 65 (11): [PMID:12444694] [10.1021/np020019a] |
Source(1):
