ID: ALA3360253
Chembl Id: CHEMBL3360253
PubChem CID: 118724172
Max Phase: Preclinical
Molecular Formula: C19H21NO2
Molecular Weight: 295.38
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCCCc1ccc(Oc2ccccc2[11C]#N)c(O)c1
Standard InChI: InChI=1S/C19H21NO2/c1-2-3-4-5-8-15-11-12-19(17(21)13-15)22-18-10-7-6-9-16(18)14-20/h6-7,9-13,21H,2-5,8H2,1H3/i14-1
Standard InChI Key: RPZKERMNVCALKE-UMSOTBISSA-N
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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: 295.38 | Molecular Weight (Monoisotopic): 295.1572 | AlogP: 5.18 | #Rotatable Bonds: 7 |
| Polar Surface Area: 53.25 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 8.12 | CX Basic pKa: | CX LogP: 5.76 | CX LogD: 5.69 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.72 | Np Likeness Score: -0.11 |
| 1. Wang H, Lu Y, Liu L, Kim SW, Hooker JM, Fowler JS, Tonge PJ.. (2014) Radiosynthesis and biological evaluation of a novel enoyl-ACP reductase inhibitor for Staphylococcus aureus., 88 [PMID:25217335] [10.1016/j.ejmech.2014.09.008] |
| 2. Wang H, Liu L, Lu Y, Pan P, Hooker JM, Fowler JS, Tonge PJ.. (2015) Radiolabelling and positron emission tomography of PT70, a time-dependent inhibitor of InhA, the Mycobacterium tuberculosis enoyl-ACP reductase., 25 (21): [PMID:26227776] [10.1016/j.bmcl.2015.07.019] |
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