ID: ALA5178215
Chembl Id: CHEMBL5178215
PubChem CID: 515444
Max Phase: Preclinical
Molecular Formula: C14H19N3OS
Molecular Weight: 277.39
Associated Items:
Canonical SMILES: NC1CSCON2CCC3c4ccccc4NC3C12
Standard InChI: InChI=1S/C14H19N3OS/c15-11-7-19-8-18-17-6-5-10-9-3-1-2-4-12(9)16-13(10)14(11)17/h1-4,10-11,13-14,16H,5-8,15H2
Standard InChI Key: OHMACNQLGSHGDP-UHFFFAOYSA-N
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| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 277.39 | Molecular Weight (Monoisotopic): 277.1249 | AlogP: 1.60 | #Rotatable Bonds: ┄ |
| Polar Surface Area: 50.52 | Molecular Species: BASE | HBA: 5 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 8.76 | CX LogP: 0.66 | CX LogD: -0.71 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.75 | Np Likeness Score: 1.10 |
| 1. Aaghaz S, Sharma K, Jain R, Kamal A.. (2021) β-Carbolines as potential anticancer agents., 216 [PMID:33684825] [10.1016/j.ejmech.2021.113321] |
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