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ID: ALA3959758
Max Phase: Preclinical
Molecular Formula: C21H23N3S
Molecular Weight: 349.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cccc(C)c1Nc1nc(C2CC2)nc2sc3c(c12)CCCC3
Standard InChI: InChI=1S/C21H23N3S/c1-12-6-5-7-13(2)18(12)22-20-17-15-8-3-4-9-16(15)25-21(17)24-19(23-20)14-10-11-14/h5-7,14H,3-4,8-11H2,1-2H3,(H,22,23,24)
Standard InChI Key: GCBDVFUXVDPZKZ-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: 349.50 | Molecular Weight (Monoisotopic): 349.1613 | AlogP: 5.81 | #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: 3.54 | CX LogP: 6.95 | CX LogD: 6.95 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.65 | Np Likeness Score: -1.86 |
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):