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SID49823537
ID: ALA1587948
Chembl Id: CHEMBL1587948
PubChem CID: 19687016
Max Phase: Preclinical
Molecular Formula: C10H10ClN5S
Molecular Weight: 267.75
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: Cc1ccc(Cl)cc1N=C(S)Nn1cnnc1
Standard InChI: InChI=1S/C10H10ClN5S/c1-7-2-3-8(11)4-9(7)14-10(17)15-16-5-12-13-6-16/h2-6H,1H3,(H2,14,15,17)
Standard InChI Key: UPZZRCIUONLQER-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: 267.75 | Molecular Weight (Monoisotopic): 267.0345 | AlogP: 2.40 | #Rotatable Bonds: 2 |
| Polar Surface Area: 55.10 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 6.50 | CX Basic pKa: 5.39 | CX LogP: 2.35 | CX LogD: 1.64 |
| Aromatic Rings: 2 | Heavy Atoms: 17 | QED Weighted: 0.50 | Np Likeness Score: -1.78 |
References
| 1. PubChem BioAssay data set, |
