| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2179141
Max Phase: Preclinical
Molecular Formula: C27H22N2O4
Molecular Weight: 438.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Oc1ccccc1/C=N/c1ccc(Cc2ccc(/N=C/c3ccccc3O)c(O)c2)cc1O
Standard InChI: InChI=1S/C27H22N2O4/c30-24-7-3-1-5-20(24)16-28-22-11-9-18(14-26(22)32)13-19-10-12-23(27(33)15-19)29-17-21-6-2-4-8-25(21)31/h1-12,14-17,30-33H,13H2/b28-16+,29-17+
Standard InChI Key: MEPWBBDBUKHMRO-LPHFKDDMSA-N
Associated Targets(Human)
HT-1080 3966 Activities
Associated Targets(non-human)
Protective antigen 85 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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RAW264.7 28094 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 438.48 | Molecular Weight (Monoisotopic): 438.1580 | AlogP: 5.60 | #Rotatable Bonds: 6 |
| Polar Surface Area: 105.64 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 7.44 | CX Basic pKa: 1.19 | CX LogP: 6.60 | CX LogD: 6.27 |
| Aromatic Rings: 4 | Heavy Atoms: 33 | QED Weighted: 0.29 | Np Likeness Score: -0.27 |
References
| 1. Wein AN, Williams BN, Liu S, Ermolinsky B, Provenzano D, Abagyan R, Orry A, Leppla SH, Peredelchuk M.. (2012) Small molecule inhibitors of Bacillus anthracis protective antigen proteolytic activation and oligomerization., 55 (18): [PMID:22954387] [10.1021/jm300804e] |
Source
Source(1):