ID: ALA511736
Chembl Id: CHEMBL511736
PubChem CID: 44577799
Max Phase: Preclinical
Molecular Formula: C24H24ClN7O4S
Molecular Weight: 542.02
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cn1cc(S(C)(=O)=O)nc1-c1c2c(=O)n(C)c(=O)n(CC3CC3)c2nn1Cc1c[nH]c2ccc(Cl)cc12
Standard InChI: InChI=1S/C24H24ClN7O4S/c1-29-12-18(37(3,35)36)27-22(29)20-19-21(31(10-13-4-5-13)24(34)30(2)23(19)33)28-32(20)11-14-9-26-17-7-6-15(25)8-16(14)17/h6-9,12-13,26H,4-5,10-11H2,1-3H3
Standard InChI Key: LOWHJWMOXOSROT-UHFFFAOYSA-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: 542.02 | Molecular Weight (Monoisotopic): 541.1299 | AlogP: 2.29 | #Rotatable Bonds: 6 |
| Polar Surface Area: 129.57 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 2.55 | CX LogD: 2.55 |
| Aromatic Rings: 5 | Heavy Atoms: 37 | QED Weighted: 0.35 | Np Likeness Score: -1.33 |
| 1. Basarab GS, Hill PJ, Rastagar A, Webborn PJ.. (2008) Design of Helicobacter pylori glutamate racemase inhibitors as selective antibacterial agents: a novel pro-drug approach to increase exposure., 18 (16): [PMID:18640833] [10.1016/j.bmcl.2008.06.092] |
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