ID: ALA4800156
Chembl Id: CHEMBL4800156
Cas Number: 189264-04-8
PubChem CID: 101706619
Max Phase: Preclinical
Molecular Formula: C23H36N6O5S
Molecular Weight: 508.65
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CC1CNc2c(cccc2S(=O)(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CC[C@H](C)C[C@@H]2C(=O)O)C1
Standard InChI: InChI=1S/C23H36N6O5S/c1-14-8-10-29(18(12-14)22(31)32)21(30)17(6-4-9-26-23(24)25)28-35(33,34)19-7-3-5-16-11-15(2)13-27-20(16)19/h3,5,7,14-15,17-18,27-28H,4,6,8-13H2,1-2H3,(H,31,32)(H4,24,25,26)/t14-,15?,17-,18+/m0/s1
Standard InChI Key: KXNPVXPOPUZYGB-UNPWZGGWSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: Yes | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 508.65 | Molecular Weight (Monoisotopic): 508.2468 | AlogP: 0.91 | #Rotatable Bonds: 9 |
| Polar Surface Area: 177.71 | Molecular Species: ZWITTERION | HBA: 6 | HBD: 6 |
| #RO5 Violations: 2 | HBA (Lipinski): 11 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 3.39 | CX Basic pKa: 11.80 | CX LogP: -0.92 | CX LogD: -0.92 |
| Aromatic Rings: 1 | Heavy Atoms: 35 | QED Weighted: 0.16 | Np Likeness Score: -0.02 |
| 1. Ellen Van Damme. (2021) Screening of ~5500 FDA-approved drugs and clinical candidates for anti-SARS-CoV-2 activity, [10.6019/CHEMBL4651402] |
Source(1):
