ID: ALA274203
Chembl Id: CHEMBL274203
PubChem CID: 14314887
Max Phase: Preclinical
Molecular Formula: C24H24N4O3S
Molecular Weight: 448.55
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)[C@@H](NC3=NCCN3)C2SC1
Standard InChI: InChI=1S/C24H24N4O3S/c1-15-14-32-22-18(27-24-25-12-13-26-24)21(29)28(22)19(15)23(30)31-20(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,18,20,22H,12-14H2,1H3,(H2,25,26,27)/t18-,22?/m1/s1
Standard InChI Key: JFIAWRVXCVMYCE-ZZWBGTBQSA-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: 448.55 | Molecular Weight (Monoisotopic): 448.1569 | AlogP: 2.43 | #Rotatable Bonds: 5 |
| Polar Surface Area: 83.03 | Molecular Species: BASE | HBA: 7 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 12.15 | CX Basic pKa: 9.96 | CX LogP: 3.17 | CX LogD: 0.99 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.54 | Np Likeness Score: -0.05 |
| 1. Jung F, Delvare C, Boucherot D, Hamon A, Ackerley N, Betts MJ.. (1991) Synthesis and structure-activity relationship of new cephalosporins with amino heterocycles at C-7. Dependence of the antibacterial spectrum and beta-lactamase stability on the pKa of the C-7 heterocycle., 34 (3): [PMID:2002452] [10.1021/jm00107a035] |
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