ID: ALA1500392
Chembl Id: CHEMBL1500392
PubChem CID: 24793614
Max Phase: Preclinical
Molecular Formula: C19H17N5O2S
Molecular Weight: 379.45
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1cccc(NC(=O)CSc2n[nH]c3c4cc(C)ccc4nc-3n2)c1
Standard InChI: InChI=1S/C19H17N5O2S/c1-11-6-7-15-14(8-11)17-18(21-15)22-19(24-23-17)27-10-16(25)20-12-4-3-5-13(9-12)26-2/h3-9,23H,10H2,1-2H3,(H,20,25)
Standard InChI Key: DPQFUNQGFXVCLV-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: 379.45 | Molecular Weight (Monoisotopic): 379.1103 | AlogP: 3.51 | #Rotatable Bonds: 5 |
| Polar Surface Area: 92.79 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 11.14 | CX Basic pKa: 7.45 | CX LogP: 3.72 | CX LogD: 3.40 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.52 | Np Likeness Score: -1.97 |
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
Source(1):
