ID: ALA1496572
Chembl Id: CHEMBL1496572
PubChem CID: 17570488
Max Phase: Preclinical
Molecular Formula: C23H26N4O4S
Molecular Weight: 454.55
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1ccc(C(=O)NC(C)c2ccc(-n3ccnc3)cc2)cc1S(=O)(=O)N1CCOCC1
Standard InChI: InChI=1S/C23H26N4O4S/c1-17-3-4-20(15-22(17)32(29,30)27-11-13-31-14-12-27)23(28)25-18(2)19-5-7-21(8-6-19)26-10-9-24-16-26/h3-10,15-16,18H,11-14H2,1-2H3,(H,25,28)
Standard InChI Key: NYMWKBNYHXZBAB-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: 454.55 | Molecular Weight (Monoisotopic): 454.1675 | AlogP: 2.69 | #Rotatable Bonds: 6 |
| Polar Surface Area: 93.53 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 6.05 | CX LogP: 2.30 | CX LogD: 2.29 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.62 | Np Likeness Score: -2.35 |
| 1. PubChem BioAssay data set, |
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