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ID: ALA5272008
Chembl Id: CHEMBL5272008
Max Phase: Preclinical
Molecular Formula: C25H23N3O5S
Molecular Weight: 477.54
Associated Items:
Names and Identifiers
Canonical SMILES: O=C(C1=C(c2ccccc2O)Oc2[nH]c(=S)[nH]c(=O)c2C1c1ccccc1O)N1CCCCC1
Standard InChI: InChI=1S/C25H23N3O5S/c29-16-10-4-2-8-14(16)18-19(24(32)28-12-6-1-7-13-28)21(15-9-3-5-11-17(15)30)33-23-20(18)22(31)26-25(34)27-23/h2-5,8-11,18,29-30H,1,6-7,12-13H2,(H2,26,27,31,34)
Standard InChI Key: PDXCNPBFKGLZTA-UHFFFAOYSA-N
Alternative Forms
Associated Targets(non-human)
Escherichia coli (133304 Activities)
Pseudomonas aeruginosa (123386 Activities)
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Klebsiella pneumoniae (43867 Activities)
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MAL12 Alpha-glucosidase (187 Activities)
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ALB Serum albumin (1163 Activities)
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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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Calculated Properties
| Molecular Weight: 477.54 | Molecular Weight (Monoisotopic): 477.1358 | AlogP: 3.79 | #Rotatable Bonds: 3 |
| Polar Surface Area: 118.65 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.72 | CX Basic pKa: 0.16 | CX LogP: 2.84 | CX LogD: 2.67 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.43 | Np Likeness Score: -0.45 |
References
| 1. Elattar KM, El-Khateeb AY, Hamed SE.. (2022) Insights into the recent progress in the medicinal chemistry of pyranopyrimidine analogs., 13 (5.0): [PMID:35694689] [10.1039/d2md00076h] |
Source
Source(1):