ID: ALA1408394
Chembl Id: CHEMBL1408394
PubChem CID: 886490
Max Phase: Preclinical
Molecular Formula: C15H13N7S
Molecular Weight: 323.38
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Nn1c(SCc2nc3ccccc3[nH]2)nnc1-c1cccnc1
Standard InChI: InChI=1S/C15H13N7S/c16-22-14(10-4-3-7-17-8-10)20-21-15(22)23-9-13-18-11-5-1-2-6-12(11)19-13/h1-8H,9,16H2,(H,18,19)
Standard InChI Key: JKOIFUPMGANGRE-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: 323.38 | Molecular Weight (Monoisotopic): 323.0953 | AlogP: 2.22 | #Rotatable Bonds: 4 |
| Polar Surface Area: 98.30 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 11.58 | CX Basic pKa: 5.17 | CX LogP: 0.82 | CX LogD: 0.82 |
| Aromatic Rings: 4 | Heavy Atoms: 23 | QED Weighted: 0.44 | Np Likeness Score: -2.66 |
| 1. PubChem BioAssay data set, |
Source(1):
