ID: ALA2135517
Chembl Id: CHEMBL2135517
PubChem CID: 53257183
Max Phase: Preclinical
Molecular Formula: C19H24N4OS2
Molecular Weight: 388.56
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1cc(C)nc(NC(=S)N2CCN(c3cccc([S+](C)[O-])c3)CC2)c1
Standard InChI: InChI=1S/C19H24N4OS2/c1-14-11-15(2)20-18(12-14)21-19(25)23-9-7-22(8-10-23)16-5-4-6-17(13-16)26(3)24/h4-6,11-13H,7-10H2,1-3H3,(H,20,21,25)
Standard InChI Key: FQLMJTCANRFNAC-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: 388.56 | Molecular Weight (Monoisotopic): 388.1392 | AlogP: 2.95 | #Rotatable Bonds: 3 |
| Polar Surface Area: 54.46 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 4.48 | CX LogP: 2.71 | CX LogD: 2.71 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.64 | Np Likeness Score: -1.54 |
| 1. PubChem BioAssay data set, |
Source(1):
