ID: ALA2134141
Chembl Id: CHEMBL2134141
PubChem CID: 49852847
Max Phase: Preclinical
Molecular Formula: C17H19N5O2S
Molecular Weight: 357.44
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1ccnc(NC(=S)N2CCN(c3cccc([N+](=O)[O-])c3)CC2)c1
Standard InChI: InChI=1S/C17H19N5O2S/c1-13-5-6-18-16(11-13)19-17(25)21-9-7-20(8-10-21)14-3-2-4-15(12-14)22(23)24/h2-6,11-12H,7-10H2,1H3,(H,18,19,25)
Standard InChI Key: IHQUWPFDXNOAOZ-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: 357.44 | Molecular Weight (Monoisotopic): 357.1259 | AlogP: 2.82 | #Rotatable Bonds: 3 |
| Polar Surface Area: 74.54 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.74 | CX LogP: 3.78 | CX LogD: 3.78 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.51 | Np Likeness Score: -2.16 |
| 1. PubChem BioAssay data set, |
Source(1):
