ID: ALA5201637
Chembl Id: CHEMBL5201637
PubChem CID: 78198306
Max Phase: Preclinical
Molecular Formula: C15H21N3O2S
Molecular Weight: 307.42
Associated Items:
Canonical SMILES: COc1ccc2c(c1)C1CCN3OCSCC(N)C3C1N2
Standard InChI: InChI=1S/C15H21N3O2S/c1-19-9-2-3-13-11(6-9)10-4-5-18-15(14(10)17-13)12(16)7-21-8-20-18/h2-3,6,10,12,14-15,17H,4-5,7-8,16H2,1H3
Standard InChI Key: NAJNGHUPMJMMAA-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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 307.42 | Molecular Weight (Monoisotopic): 307.1354 | AlogP: 1.61 | #Rotatable Bonds: 1 |
| Polar Surface Area: 59.75 | Molecular Species: BASE | HBA: 6 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 8.76 | CX LogP: 0.50 | CX LogD: -0.87 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.82 | Np Likeness Score: 0.95 |
| 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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