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SID51089123
ID: ALA1513831
Chembl Id: CHEMBL1513831
Cas Number: 897468-89-2
PubChem CID: 7538979
Max Phase: Preclinical
Molecular Formula: C17H16N4O5S
Molecular Weight: 388.41
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: COc1ccc2nc(N3CCN(C(=O)c4ccc([N+](=O)[O-])o4)CC3)sc2c1
Standard InChI: InChI=1S/C17H16N4O5S/c1-25-11-2-3-12-14(10-11)27-17(18-12)20-8-6-19(7-9-20)16(22)13-4-5-15(26-13)21(23)24/h2-5,10H,6-9H2,1H3
Standard InChI Key: LRSFCJAFQIYEMJ-UHFFFAOYSA-N
Associated Targets(Human)
Associated Targets(non-human)
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Calculated Properties
| Molecular Weight: 388.41 | Molecular Weight (Monoisotopic): 388.0841 | AlogP: 2.77 | #Rotatable Bonds: 4 |
| Polar Surface Area: 101.95 | Molecular Species: NEUTRAL | HBA: 8 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 9 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 2.78 | CX LogP: 2.77 | CX LogD: 2.77 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.50 | Np Likeness Score: -2.38 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
