ID: ALA5027913
Chembl Id: CHEMBL5027913
Cas Number: 66611-37-8
PubChem CID: 9884807
Product Number: B425352
Max Phase: Preclinical
Molecular Formula: C14H24Cl2N4O2
Molecular Weight: 278.36
Molecule Type: Unknown
Associated Items:
Canonical SMILES: Cl.Cl.N=C(NOCC(O)CN1CCCCC1)c1cccnc1
Standard InChI: InChI=1S/C14H22N4O2.2ClH/c15-14(12-5-4-6-16-9-12)17-20-11-13(19)10-18-7-2-1-3-8-18;;/h4-6,9,13,19H,1-3,7-8,10-11H2,(H2,15,17);2*1H
Standard InChI Key: ISGGVCWFTPTHIX-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: No | 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: 278.36 | Molecular Weight (Monoisotopic): 278.1743 | AlogP: 0.77 | #Rotatable Bonds: 6 |
| Polar Surface Area: 81.47 | Molecular Species: BASE | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.21 | CX LogP: 0.35 | CX LogD: -1.81 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.41 | Np Likeness Score: -1.03 |
| 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):
