ID: ALA1318608
Chembl Id: CHEMBL1318608
PubChem CID: 24979866
Max Phase: Preclinical
Molecular Formula: C23H30N4O5S
Molecular Weight: 474.58
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCc1ccc(OCC(=O)NNC(=O)c2cc(S(=O)(=O)N(C)C)ccc2N2CCCC2)cc1
Standard InChI: InChI=1S/C23H30N4O5S/c1-4-17-7-9-18(10-8-17)32-16-22(28)24-25-23(29)20-15-19(33(30,31)26(2)3)11-12-21(20)27-13-5-6-14-27/h7-12,15H,4-6,13-14,16H2,1-3H3,(H,24,28)(H,25,29)
Standard InChI Key: VTKAGANTFFZJAF-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: 474.58 | Molecular Weight (Monoisotopic): 474.1937 | AlogP: 1.94 | #Rotatable Bonds: 8 |
| Polar Surface Area: 108.05 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.14 | CX Basic pKa: 1.79 | CX LogP: 2.28 | CX LogD: 2.27 |
| Aromatic Rings: 2 | Heavy Atoms: 33 | QED Weighted: 0.57 | Np Likeness Score: -2.14 |
| 1. PubChem BioAssay data set, |
Source(1):
