| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3402806
Max Phase: Preclinical
Molecular Formula: C23H23ClN6O4
Molecular Weight: 482.93
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cccc(-c2nc(Cn3nnc(C(=O)NCc4ccc(Cl)cc4)c3N)c(C)o2)c1OC
Standard InChI: InChI=1S/C23H23ClN6O4/c1-13-17(27-23(34-13)16-5-4-6-18(32-2)20(16)33-3)12-30-21(25)19(28-29-30)22(31)26-11-14-7-9-15(24)10-8-14/h4-10H,11-12,25H2,1-3H3,(H,26,31)
Standard InChI Key: NNJDTTQBHCDYLW-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 |
|---|
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: 482.93 | Molecular Weight (Monoisotopic): 482.1469 | AlogP: 3.47 | #Rotatable Bonds: 8 |
| Polar Surface Area: 130.32 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.50 | CX Basic pKa: 0.55 | CX LogP: 3.38 | CX LogD: 3.38 |
| Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.39 | Np Likeness Score: -1.90 |
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):