Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4743737
Max Phase: Preclinical
Molecular Formula: C34H43N3O
Molecular Weight: 509.74
Molecule Type: Unknown
Associated Items:
ID: ALA4743737
Max Phase: Preclinical
Molecular Formula: C34H43N3O
Molecular Weight: 509.74
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CC/C(=C(/c1ccc(NCCN2CCCC2)cc1)c1ccc(OCCN2CCCC2)cc1)c1ccccc1
Standard InChI: InChI=1S/C34H43N3O/c1-2-33(28-10-4-3-5-11-28)34(29-12-16-31(17-13-29)35-20-25-36-21-6-7-22-36)30-14-18-32(19-15-30)38-27-26-37-23-8-9-24-37/h3-5,10-19,35H,2,6-9,20-27H2,1H3/b34-33+
Standard InChI Key: NMZVJUBMFDYEMH-JEIPZWNWSA-N
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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: 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 |
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Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Molecular Weight: 509.74 | Molecular Weight (Monoisotopic): 509.3406 | AlogP: 7.04 | #Rotatable Bonds: 12 |
Polar Surface Area: 27.74 | Molecular Species: BASE | HBA: 4 | HBD: 1 |
#RO5 Violations: 2 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
CX Acidic pKa: | CX Basic pKa: 9.39 | CX LogP: 6.65 | CX LogD: 3.31 |
Aromatic Rings: 3 | Heavy Atoms: 38 | QED Weighted: 0.27 | Np Likeness Score: -0.77 |
1. Cooper L,Schafer A,Li Y,Cheng H,Medegan Fagla B,Shen Z,Nowar R,Dye K,Anantpadma M,Davey RA,Thatcher GRJ,Rong L,Xiong R. (2020) Screening and Reverse-Engineering of Estrogen Receptor Ligands as Potent Pan-Filovirus Inhibitors., 63 (19.0): [PMID:32886512] [10.1021/acs.jmedchem.0c01001] |
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