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ID: ALA5283617
Max Phase: Preclinical
Molecular Formula: C23H21N7O4S
Molecular Weight: 491.53
Associated Items:
Representations
Canonical SMILES: CCOC(=O)C1=C(N)Oc2[nH]c(=S)[nH]c(=O)c2C1c1c(C)nn(-c2ccccc2)c1-n1ccnc1
Standard InChI: InChI=1S/C23H21N7O4S/c1-3-33-22(32)16-15(17-19(31)26-23(35)27-20(17)34-18(16)24)14-12(2)28-30(13-7-5-4-6-8-13)21(14)29-10-9-25-11-29/h4-11,15H,3,24H2,1-2H3,(H2,26,27,31,35)
Standard InChI Key: AHHVQMFBYABOJM-UHFFFAOYSA-N
Associated Targets(non-human)
Clostridium tetani 653 Activities
Aspergillus fumigatus 16427 Activities
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Mycobacterium tuberculosis 203094 Activities
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Plasmodium falciparum 966862 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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Properties
| Molecular Weight: 491.53 | Molecular Weight (Monoisotopic): 491.1376 | AlogP: 2.37 | #Rotatable Bonds: 5 |
| Polar Surface Area: 145.84 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 11 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 7.80 | CX Basic pKa: 5.85 | CX LogP: 1.96 | CX LogD: 1.81 |
| Aromatic Rings: 4 | Heavy Atoms: 35 | QED Weighted: 0.28 | Np Likeness Score: -1.63 |
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):