ID: ALA1736776
Chembl Id: CHEMBL1736776
Cas Number: 575466-45-4
PubChem CID: 1984977
Max Phase: Preclinical
Molecular Formula: C21H15ClN4O3S
Molecular Weight: 438.90
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(CSc1nnc(-c2ccncc2)n1-c1ccc(Cl)cc1)c1ccc(O)c(O)c1
Standard InChI: InChI=1S/C21H15ClN4O3S/c22-15-2-4-16(5-3-15)26-20(13-7-9-23-10-8-13)24-25-21(26)30-12-19(29)14-1-6-17(27)18(28)11-14/h1-11,27-28H,12H2
Standard InChI Key: XPVYWAPJBOLDNP-UHFFFAOYSA-N
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 438.90 | Molecular Weight (Monoisotopic): 438.0553 | AlogP: 4.37 | #Rotatable Bonds: 6 |
| Polar Surface Area: 101.13 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 7.86 | CX Basic pKa: 3.70 | CX LogP: 3.81 | CX LogD: 3.69 |
| Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.26 | Np Likeness Score: -1.73 |
| 1. PubChem BioAssay data set, |
Source(1):
