Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4558605
Max Phase: Preclinical
Molecular Formula: C28H43NO
Molecular Weight: 409.66
Molecule Type: Unknown
Associated Items:
ID: ALA4558605
Max Phase: Preclinical
Molecular Formula: C28H43NO
Molecular Weight: 409.66
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CC(C)CCCN(CCCC(C)C)CC(O)c1cc2c(c3ccccc13)CCCC2
Standard InChI: InChI=1S/C28H43NO/c1-21(2)11-9-17-29(18-10-12-22(3)4)20-28(30)27-19-23-13-5-6-14-24(23)25-15-7-8-16-26(25)27/h7-8,15-16,19,21-22,28,30H,5-6,9-14,17-18,20H2,1-4H3
Standard InChI Key: CMRXWGIWQNOVPL-UHFFFAOYSA-N
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: 409.66 | Molecular Weight (Monoisotopic): 409.3345 | AlogP: 6.93 | #Rotatable Bonds: 11 |
Polar Surface Area: 23.47 | Molecular Species: BASE | HBA: 2 | HBD: 1 |
#RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
CX Acidic pKa: | CX Basic pKa: 9.93 | CX LogP: 7.84 | CX LogD: 5.35 |
Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.43 | Np Likeness Score: -0.10 |
1. Bobrovs R, Jaudzems K, Jirgensons A.. (2019) Exploiting Structural Dynamics To Design Open-Flap Inhibitors of Malarial Aspartic Proteases., 62 (20): [PMID:31062983] [10.1021/acs.jmedchem.9b00184] |
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