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ID: ALA4562397
Max Phase: Preclinical
Molecular Formula: C15H12BrN3O2S
Molecular Weight: 378.25
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(NNC(=S)NC(=O)c1ccccc1)c1cccc(Br)c1
Standard InChI: InChI=1S/C15H12BrN3O2S/c16-12-8-4-7-11(9-12)14(21)18-19-15(22)17-13(20)10-5-2-1-3-6-10/h1-9H,(H,18,21)(H2,17,19,20,22)
Standard InChI Key: XBGDYFJFYGSHRB-UHFFFAOYSA-N
Associated Targets(non-human)
Synechocystis sp. PCC 6803 30 Activities
Fructose-bisphosphate aldolase class 2 38 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 378.25 | Molecular Weight (Monoisotopic): 376.9834 | AlogP: 2.40 | #Rotatable Bonds: 2 |
| Polar Surface Area: 70.23 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.67 | CX Basic pKa: | CX LogP: 3.40 | CX LogD: 3.40 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.55 | Np Likeness Score: -1.98 |
References
| 1. Xiao S, Wei L, Hong Z, Rao L, Ren Y, Wan J, Feng L.. (2019) Design, synthesis and algicides activities of thiourea derivatives as the novel scaffold aldolase inhibitors., 27 (5): [PMID:30711311] [10.1016/j.bmc.2019.01.023] |
Source
Source(1):