ID: ALA166509
Chembl Id: CHEMBL166509
Cas Number: 177181-23-6
PubChem CID: 11775642
Max Phase: Preclinical
Molecular Formula: C15H12N2
Molecular Weight: 220.28
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C(=C/c1c[nH]c2ccccc12)\c1ccncc1
Standard InChI: InChI=1S/C15H12N2/c1-2-4-15-14(3-1)13(11-17-15)6-5-12-7-9-16-10-8-12/h1-11,17H/b6-5+
Standard InChI Key: GWFLOYNQTNXGOJ-AATRIKPKSA-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: 220.28 | Molecular Weight (Monoisotopic): 220.1000 | AlogP: 3.73 | #Rotatable Bonds: 2 |
| Polar Surface Area: 28.68 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 5.28 | CX LogP: 3.19 | CX LogD: 3.19 |
| Aromatic Rings: 3 | Heavy Atoms: 17 | QED Weighted: 0.70 | Np Likeness Score: -0.19 |
| 1. Madge D, Hazelwood R, Iyer R, Jones H, Salter M. (1996) Novel tryptophan dioxygenase inhibitors and combined tryptophan dioxygenase/5-HT reuptake inhibitors, 6 (7): [10.1016/0960-894X(96)00124-2] |
| 2. Dolusić E, Larrieu P, Moineaux L, Stroobant V, Pilotte L, Colau D, Pochet L, Van den Eynde B, Masereel B, Wouters J, Frédérick R.. (2011) Tryptophan 2,3-dioxygenase (TDO) inhibitors. 3-(2-(pyridyl)ethenyl)indoles as potential anticancer immunomodulators., 54 (15): [PMID:21726069] [10.1021/jm2006782] |
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