| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3752568
Max Phase: Preclinical
Molecular Formula: C27H22N4O
Molecular Weight: 418.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc2nc3ccccc3c(Nc3ccc(NC(=O)Nc4ccccc4)cc3)c2c1
Standard InChI: InChI=1S/C27H22N4O/c1-18-11-16-25-23(17-18)26(22-9-5-6-10-24(22)31-25)28-20-12-14-21(15-13-20)30-27(32)29-19-7-3-2-4-8-19/h2-17H,1H3,(H,28,31)(H2,29,30,32)
Standard InChI Key: DWEIKWRGOCAUOQ-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: 418.50 | Molecular Weight (Monoisotopic): 418.1794 | AlogP: 7.08 | #Rotatable Bonds: 4 |
| Polar Surface Area: 66.05 | Molecular Species: BASE | HBA: 3 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.77 | CX Basic pKa: 8.56 | CX LogP: 6.60 | CX LogD: 5.52 |
| Aromatic Rings: 5 | Heavy Atoms: 32 | QED Weighted: 0.27 | Np Likeness Score: -1.00 |
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):