ID: ALA1883257
Chembl Id: CHEMBL1883257
PubChem CID: 49852532
Max Phase: Preclinical
Molecular Formula: C17H18N2OS2
Molecular Weight: 330.48
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCc1ccc2nc(NC(=O)c3cc(C)cs3)sc2c1
Standard InChI: InChI=1S/C17H18N2OS2/c1-3-4-5-12-6-7-13-14(9-12)22-17(18-13)19-16(20)15-8-11(2)10-21-15/h6-10H,3-5H2,1-2H3,(H,18,19,20)
Standard InChI Key: SQWILUJSHXZIGV-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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| Molecular Weight: 330.48 | Molecular Weight (Monoisotopic): 330.0861 | AlogP: 5.26 | #Rotatable Bonds: 5 |
| Polar Surface Area: 41.99 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 10.55 | CX Basic pKa: ┄ | CX LogP: 6.16 | CX LogD: 6.16 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.69 | Np Likeness Score: -2.12 |
| 1. PubChem BioAssay data set, |
Source(1):
