| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3402805
Max Phase: Preclinical
Molecular Formula: C25H37N5O4
Molecular Weight: 471.60
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCC(CC)CNc1nc2c(c(=O)[nH]c(=O)n2C)n1CC(O)COc1ccc(C)c(C)c1
Standard InChI: InChI=1S/C25H37N5O4/c1-6-8-9-18(7-2)13-26-24-27-22-21(23(32)28-25(33)29(22)5)30(24)14-19(31)15-34-20-11-10-16(3)17(4)12-20/h10-12,18-19,31H,6-9,13-15H2,1-5H3,(H,26,27)(H,28,32,33)
Standard InChI Key: BUNZMPHNMWWPBT-UHFFFAOYSA-N
Associated Targets(non-human)
Bacillus anthracis 2936 Activities
Yersinia pestis 750 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 |
|---|
Properties
| Molecular Weight: 471.60 | Molecular Weight (Monoisotopic): 471.2846 | AlogP: 3.11 | #Rotatable Bonds: 12 |
| Polar Surface Area: 114.17 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.45 | CX Basic pKa: | CX LogP: 4.45 | CX LogD: 4.45 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.37 | Np Likeness Score: -1.04 |
References
| 1. Kim A, Wolf NM, Zhu T, Johnson ME, Deng J, Cook JL, Fung LW.. (2015) Identification of Bacillus anthracis PurE inhibitors with antimicrobial activity., 23 (7): [PMID:25737087] [10.1016/j.bmc.2015.02.016] |
Source
Source(1):