ID: ALA184023
Max Phase: Preclinical
Molecular Formula: C23H31NO6
Molecular Weight: 417.50
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCC/C(C)=C/C=C(\C)C(=O)c1c(O)cc(CCC/C=C/NC(=O)OC)oc1=O
Standard InChI: InChI=1S/C23H31NO6/c1-5-6-10-16(2)12-13-17(3)21(26)20-19(25)15-18(30-22(20)27)11-8-7-9-14-24-23(28)29-4/h9,12-15,25H,5-8,10-11H2,1-4H3,(H,24,28)/b14-9+,16-12+,17-13+
Standard InChI Key: QBIHIGNYQFSBGW-NOTXRLOZSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 417.50 | Molecular Weight (Monoisotopic): 417.2151 | AlogP: 4.80 | #Rotatable Bonds: 11 |
| Polar Surface Area: 105.84 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.85 | CX Basic pKa: | CX LogP: 4.87 | CX LogD: 4.21 |
| Aromatic Rings: 1 | Heavy Atoms: 30 | QED Weighted: 0.23 | Np Likeness Score: 1.33 |
| 1. Doundoulakis T, Xiang AX, Lira R, Agrios KA, Webber SE, Sisson W, Aust RM, Shah AM, Showalter RE, Appleman JR, Simonsen KB.. (2004) Myxopyronin B analogs as inhibitors of RNA polymerase, synthesis and biological evaluation., 14 (22): [PMID:15482944] [10.1016/j.bmcl.2004.08.045] |
| 2. Lira R, Xiang AX, Doundoulakis T, Biller WT, Agrios KA, Simonsen KB, Webber SE, Sisson W, Aust RM, Shah AM, Showalter RE, Banh VN, Steffy KR, Appleman JR.. (2007) Syntheses of novel myxopyronin B analogs as potential inhibitors of bacterial RNA polymerase., 17 (24): [PMID:17980587] [10.1016/j.bmcl.2007.10.017] |
| 3. McPhillie MJ, Trowbridge R, Mariner KR, O'Neill AJ, Johnson AP, Chopra I, Fishwick CW.. (2011) Structure-based ligand design of novel bacterial RNA polymerase inhibitors., 2 (10): [PMID:24900260] [10.1021/ml200087m] |
Source(1):
