ID: ALA3125071
Chembl Id: CHEMBL3125071
PubChem CID: 8615611
Max Phase: Preclinical
Molecular Formula: C19H20F3N3S
Molecular Weight: 379.45
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1cccc(NC(=S)N2CCN(c3cccc(C(F)(F)F)c3)CC2)c1
Standard InChI: InChI=1S/C19H20F3N3S/c1-14-4-2-6-16(12-14)23-18(26)25-10-8-24(9-11-25)17-7-3-5-15(13-17)19(20,21)22/h2-7,12-13H,8-11H2,1H3,(H,23,26)
Standard InChI Key: FHKNYRDPAVRBFO-UHFFFAOYSA-N
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 379.45 | Molecular Weight (Monoisotopic): 379.1330 | AlogP: 4.53 | #Rotatable Bonds: 2 |
| Polar Surface Area: 18.51 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 2.56 | CX LogP: 5.34 | CX LogD: 5.34 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.77 | Np Likeness Score: -2.16 |
| 1. Foley TL, Rai G, Yasgar A, Daniel T, Baker HL, Attene-Ramos M, Kosa NM, Leister W, Burkart MD, Jadhav A, Simeonov A, Maloney DJ.. (2014) 4-(3-Chloro-5-(trifluoromethyl)pyridin-2-yl)-N-(4-methoxypyridin-2-yl)piperazine-1-carbothioamide (ML267), a potent inhibitor of bacterial phosphopantetheinyl transferase that attenuates secondary metabolism and thwarts bacterial growth., 57 (3): [PMID:24450337] [10.1021/jm401752p] |
| 2. PubChem BioAssay data set, |
| 3. Ravez S, Spillier Q, Marteau R, Feron O, Frédérick R.. (2017) Challenges and Opportunities in the Development of Serine Synthetic Pathway Inhibitors for Cancer Therapy., 60 (4): [PMID:27959531] [10.1021/acs.jmedchem.6b01167] |
| 4. Rohde JM, Brimacombe KR, Liu L, Pacold ME, Yasgar A, Cheff DM, Lee TD, Rai G, Baljinnyam B, Li Z, Simeonov A, Hall MD, Shen M, Sabatini DM, Boxer MB.. (2018) Discovery and optimization of piperazine-1-thiourea-based human phosphoglycerate dehydrogenase inhibitors., 26 (8): [PMID:29555419] [10.1016/j.bmc.2018.02.016] |
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