| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3752277
Max Phase: Preclinical
Molecular Formula: C27H21N5O3
Molecular Weight: 463.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc2nc3ccccc3c(Nc3ccc(NC(=O)Nc4ccc([N+](=O)[O-])cc4)cc3)c2c1
Standard InChI: InChI=1S/C27H21N5O3/c1-17-6-15-25-23(16-17)26(22-4-2-3-5-24(22)31-25)28-18-7-9-19(10-8-18)29-27(33)30-20-11-13-21(14-12-20)32(34)35/h2-16H,1H3,(H,28,31)(H2,29,30,33)
Standard InChI Key: XIZZMXLHWBEEBA-UHFFFAOYSA-N
Associated Targets(non-human)
gyrB DNA gyrase subunit A/DNA gyrase subunit B (505 Activities)
gyrB DNA gyrase subunit B (445 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
gyrB DNA gyrase (1168 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
gyrA DNA gyrase (39 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Mycobacterium tuberculosis (203094 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
RAW264.7 (28094 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: 463.50 | Molecular Weight (Monoisotopic): 463.1644 | AlogP: 6.99 | #Rotatable Bonds: 5 |
| Polar Surface Area: 109.19 | Molecular Species: BASE | HBA: 5 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.06 | CX Basic pKa: 8.56 | CX LogP: 6.54 | CX LogD: 5.46 |
| Aromatic Rings: 5 | Heavy Atoms: 35 | QED Weighted: 0.15 | Np Likeness Score: -1.19 |
References
| 1. Medapi B, Meda N, Kulkarni P, Yogeeswari P, Sriram D.. (2016) Development of acridine derivatives as selective Mycobacterium tuberculosis DNA gyrase inhibitors., 24 (4): [PMID:26787274] [10.1016/j.bmc.2016.01.011] |
Source
Source(1):