ID: ALA4799846
Chembl Id: CHEMBL4799846
Cas Number: 158749-75-8
PubChem CID: 178395
Max Phase: Preclinical
Molecular Formula: C18H26ClN3O
Molecular Weight: 335.88
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CCN(CCO)CCC[C@@H](C)Nc1ccnc2cc(Cl)ccc12
Standard InChI: InChI=1S/C18H26ClN3O/c1-3-22(11-12-23)10-4-5-14(2)21-17-8-9-20-18-13-15(19)6-7-16(17)18/h6-9,13-14,23H,3-5,10-12H2,1-2H3,(H,20,21)/t14-/m1/s1
Standard InChI Key: XXSMGPRMXLTPCZ-CQSZACIVSA-N
Alternative Forms:
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 335.88 | Molecular Weight (Monoisotopic): 335.1764 | AlogP: 3.78 | #Rotatable Bonds: 9 |
| Polar Surface Area: 48.39 | Molecular Species: BASE | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.76 | CX LogP: 2.89 | CX LogD: 0.33 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.73 | Np Likeness Score: -1.23 |
| 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):
