ID: ALA1721986
Chembl Id: CHEMBL1721986
PubChem CID: 5791841
Max Phase: Preclinical
Molecular Formula: C21H18N4O3S2
Molecular Weight: 438.53
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)c1ccc(S(=O)(=O)/N=C2/C=C(Sc3nc[nH]n3)C(=O)c3ccccc32)cc1
Standard InChI: InChI=1S/C21H18N4O3S2/c1-13(2)14-7-9-15(10-8-14)30(27,28)25-18-11-19(29-21-22-12-23-24-21)20(26)17-6-4-3-5-16(17)18/h3-13H,1-2H3,(H,22,23,24)/b25-18-
Standard InChI Key: DCRFDHQSWQJQBT-BWAHOGKJSA-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: 438.53 | Molecular Weight (Monoisotopic): 438.0820 | AlogP: 3.98 | #Rotatable Bonds: 5 |
| Polar Surface Area: 105.14 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.78 | CX Basic pKa: 0.63 | CX LogP: 3.95 | CX LogD: 3.95 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.65 | Np Likeness Score: -1.09 |
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
| 3. Institute for Molecular Medicine Finland - High Throughput Biomedicine Unit. (2023) ECBD screening data for assay EOS300108, [10.6019/EOS300108] |
Source(2):
