| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA1926725
Max Phase: Preclinical
Molecular Formula: C24H30N6S2
Molecular Weight: 466.68
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCN(CC)CCCC(C)Nc1cc(N)nc2nc(-c3cccs3)c(-c3cccs3)nc12
Standard InChI: InChI=1S/C24H30N6S2/c1-4-30(5-2)12-6-9-16(3)26-17-15-20(25)27-24-21(17)28-22(18-10-7-13-31-18)23(29-24)19-11-8-14-32-19/h7-8,10-11,13-16H,4-6,9,12H2,1-3H3,(H3,25,26,27,29)
Standard InChI Key: NTPYCLUDUDQHIO-UHFFFAOYSA-N
Associated Targets(non-human)
Mycobacterium tuberculosis 203094 Activities
Vero 26788 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Cell division protein FtsZ 54 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 |
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Properties
| Molecular Weight: 466.68 | Molecular Weight (Monoisotopic): 466.1973 | AlogP: 5.99 | #Rotatable Bonds: 10 |
| Polar Surface Area: 79.96 | Molecular Species: BASE | HBA: 8 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 10.32 | CX LogP: 4.99 | CX LogD: 2.17 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.30 | Np Likeness Score: -0.95 |
References
| 1. Mathew B, Srivastava S, Ross LJ, Suling WJ, White EL, Woolhiser LK, Lenaerts AJ, Reynolds RC.. (2011) Novel pyridopyrazine and pyrimidothiazine derivatives as FtsZ inhibitors., 19 (23): [PMID:22024272] [10.1016/j.bmc.2011.09.062] |
Source
Source(1):