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ID: ALA3220157
Max Phase: Preclinical
Molecular Formula: C22H20Br2O
Molecular Weight: 460.21
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1C2(CCCC13CC3c1ccc(Br)cc1)CC2c1ccc(Br)cc1
Standard InChI: InChI=1S/C22H20Br2O/c23-16-6-2-14(3-7-16)18-12-21(18)10-1-11-22(20(21)25)13-19(22)15-4-8-17(24)9-5-15/h2-9,18-19H,1,10-13H2
Standard InChI Key: CBKOWWYSFWJLEV-UHFFFAOYSA-N
Associated Targets(Human)
LIG1 Tchem DNA ligase 1 (262 Activities)
Associated Targets(non-human)
Mycobacterium tuberculosis (203094 Activities)
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30 DNA ligase (10 Activities)
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Salmonella typhimurium (15756 Activities)
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Escherichia coli (133304 Activities)
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Calf thymus DNA (4845 Activities)
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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 |
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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: 460.21 | Molecular Weight (Monoisotopic): 457.9881 | AlogP: 6.61 | #Rotatable Bonds: 2 |
| Polar Surface Area: 17.07 | Molecular Species: | HBA: 1 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 1 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 7.14 | CX LogD: 7.14 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.49 | Np Likeness Score: 0.49 |
References
| 1. Tripathi RP, Pandey J, Kukshal V, Ajay A, Mishra M, Dube D, Chopra D, Dwivedi R, Chaturvedi V, Ramachandran R. (2011) Synthesis, in silico screening and bioevaluation of dispiro-cycloalkanones as antitubercular and mycobacterial NAD+-dependent DNA ligase inhibitors, 2 (5): [10.1039/C0MD00246A] |
Source
Source(1):