ID: ALA39243
Chembl Id: CHEMBL39243
PubChem CID: 10401691
Max Phase: Preclinical
Molecular Formula: C15H19N5O
Molecular Weight: 285.35
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CN(C)CCc1c[nH]c2ccc(Cc3nc(N)no3)cc12
Standard InChI: InChI=1S/C15H19N5O/c1-20(2)6-5-11-9-17-13-4-3-10(7-12(11)13)8-14-18-15(16)19-21-14/h3-4,7,9,17H,5-6,8H2,1-2H3,(H2,16,19)
Standard InChI Key: GJLPUJJLZFRDTA-UHFFFAOYSA-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: 285.35 | Molecular Weight (Monoisotopic): 285.1590 | AlogP: 1.83 | #Rotatable Bonds: 5 |
| Polar Surface Area: 83.97 | Molecular Species: BASE | HBA: 5 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.43 | CX Basic pKa: 9.54 | CX LogP: 1.79 | CX LogD: -0.33 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.75 | Np Likeness Score: -0.81 |
| 1. Street LJ, Baker R, Castro JL, Chambers MS, Guiblin AR, Hobbs SC, Matassa VG, Reeve AJ, Beer MS, Middlemiss DN.. (1993) Synthesis and serotonergic activity of 5-(oxadiazolyl)tryptamines: potent agonists for 5-HT1D receptors., 36 (11): [PMID:8496922] [10.1021/jm00063a003] |
| 2. Street LJ, Baker R, Davey WB, Guiblin AR, Jelley RA, Reeve AJ, Routledge H, Sternfeld F, Watt AP, Beer MS.. (1995) Synthesis and serotonergic activity of N,N-dimethyl-2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethylamine and analogues: potent agonists for 5-HT1D receptors., 38 (10): [PMID:7752204] [10.1021/jm00010a025] |
| 3. Castro JL, Matassa VG, Broughton HB, Mosley RT, Street LJ, Baker R. (1993) Synthesis, biological activity and electrostatic properties of 3-[2-(dimethylamino)ethyl]-5-[(3-amino-1,2,4-thiadiazol-5-yl)methyl]-1H-indole, a novel 5-HT1D receptor agonist., 3 (6): [10.1016/S0960-894X(00)80274-7] |
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