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ID: ALA3633582
Max Phase: Preclinical
Molecular Formula: C40H51NO9
Molecular Weight: 689.85
Molecule Type: Small molecule
Associated Items:
ID: ALA3633582
Max Phase: Preclinical
Molecular Formula: C40H51NO9
Molecular Weight: 689.85
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C/C=C/C/C=C(/C)[C@@H](CC/C(C)=C/C=C(\C)C(=O)c1c(O)cc([C@H](C)CC/C=C/NC(=O)OC)oc1=O)OC(=O)[C@](C)(OC)c1ccccc1
Standard InChI: InChI=1S/C40H51NO9/c1-9-10-12-17-28(3)33(50-38(45)40(6,48-8)31-19-13-11-14-20-31)24-22-27(2)21-23-30(5)36(43)35-32(42)26-34(49-37(35)44)29(4)18-15-16-25-41-39(46)47-7/h9-11,13-14,16-17,19-21,23,25-26,29,33,42H,12,15,18,22,24H2,1-8H3,(H,41,46)/b10-9+,25-16+,27-21+,28-17-,30-23+/t29-,33-,40-/m1/s1
Standard InChI Key: IDZZHPZLWUVPAS-KQPXLJNMSA-N
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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 |
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: 689.85 | Molecular Weight (Monoisotopic): 689.3564 | AlogP: 8.34 | #Rotatable Bonds: 18 |
Polar Surface Area: 141.37 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 2 |
#RO5 Violations: 2 | HBA (Lipinski): 10 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
CX Acidic pKa: 6.86 | CX Basic pKa: | CX LogP: 8.38 | CX LogD: 7.74 |
Aromatic Rings: 2 | Heavy Atoms: 50 | QED Weighted: 0.05 | Np Likeness Score: 1.19 |
1. Schäberle TF, Schmitz A, Zocher G, Schiefer A, Kehraus S, Neu E, Roth M, Vassylyev DG, Stehle T, Bierbaum G, Hoerauf A, Pfarr K, König GM.. (2015) Insights into Structure-Activity Relationships of Bacterial RNA Polymerase Inhibiting Corallopyronin Derivatives., 78 (10): [PMID:26431157] [10.1021/acs.jnatprod.5b00175] |
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