ID: ALA1209369
Chembl Id: CHEMBL1209369
Cas Number: 136025-39-3
PubChem CID: 937213
Max Phase: Preclinical
Molecular Formula: C14H8ClN5S
Molecular Weight: 313.77
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Clc1ccccc1-c1nn2c(-c3ccncc3)nnc2s1
Standard InChI: InChI=1S/C14H8ClN5S/c15-11-4-2-1-3-10(11)13-19-20-12(17-18-14(20)21-13)9-5-7-16-8-6-9/h1-8H
Standard InChI Key: PDGAJDYMZOGCSB-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: 313.77 | Molecular Weight (Monoisotopic): 313.0189 | AlogP: 3.57 | #Rotatable Bonds: 2 |
| Polar Surface Area: 55.97 | Molecular Species: NEUTRAL | HBA: 6 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 3.27 | CX LogP: 3.26 | CX LogD: 3.26 |
| Aromatic Rings: 4 | Heavy Atoms: 21 | QED Weighted: 0.57 | Np Likeness Score: -2.51 |
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| 2. PubChem BioAssay data set, |
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