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ID: ALA3948346
Max Phase: Preclinical
Molecular Formula: C22H18BrN3S
Molecular Weight: 436.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Brc1ccc(Nc2nc(-c3ccccc3)nc3sc4c(c23)CCCC4)cc1
Standard InChI: InChI=1S/C22H18BrN3S/c23-15-10-12-16(13-11-15)24-21-19-17-8-4-5-9-18(17)27-22(19)26-20(25-21)14-6-2-1-3-7-14/h1-3,6-7,10-13H,4-5,8-9H2,(H,24,25,26)
Standard InChI Key: PHEVTQGZAVAYCQ-UHFFFAOYSA-N
Associated Targets(non-human)
Mycobacterium tuberculosis 203094 Activities
Probable L-lysine-epsilon aminotransferase 60 Activities
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Mus musculus 284745 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: 436.38 | Molecular Weight (Monoisotopic): 435.0405 | AlogP: 6.74 | #Rotatable Bonds: 3 |
| Polar Surface Area: 37.81 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 3.22 | CX LogP: 7.85 | CX LogD: 7.85 |
| Aromatic Rings: 4 | Heavy Atoms: 27 | QED Weighted: 0.39 | Np Likeness Score: -2.01 |
References
| 1. Samala G, Brindha Devi P, Saxena S, Gunda S, Yogeeswari P, Sriram D.. (2016) Anti-tubercular activities of 5,6,7,8-tetrahydrobenzo[4,5]thieno[2,3-d]pyrimidin-4-amine analogues endowed with high activity toward non-replicative Mycobacterium tuberculosis., 24 (21): [PMID:27667550] [10.1016/j.bmc.2016.09.012] |
Source
Source(1):