ID: ALA1733829
Chembl Id: CHEMBL1733829
Cas Number: 742095-22-3
PubChem CID: 2427468
Max Phase: Preclinical
Molecular Formula: C18H23N3O2S
Molecular Weight: 345.47
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1ccc(S(=O)(=O)N2CCN(CCc3ccncc3)CC2)cc1
Standard InChI: InChI=1S/C18H23N3O2S/c1-16-2-4-18(5-3-16)24(22,23)21-14-12-20(13-15-21)11-8-17-6-9-19-10-7-17/h2-7,9-10H,8,11-15H2,1H3
Standard InChI Key: KCXAYBYBIILEQJ-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: 345.47 | Molecular Weight (Monoisotopic): 345.1511 | AlogP: 1.94 | #Rotatable Bonds: 5 |
| Polar Surface Area: 53.51 | Molecular Species: NEUTRAL | HBA: 4 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 6.26 | CX LogP: 2.18 | CX LogD: 2.15 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.83 | Np Likeness Score: -1.79 |
| 1. PubChem BioAssay data set, |
Source(1):
