| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5273756
Max Phase: Preclinical
Molecular Formula: C28H19N7O9S
Molecular Weight: 629.57
Associated Items:
Representations
Canonical SMILES: COc1ccc(-c2cc(-c3nn4cc(-c5ccncc5)cnc4c3S(=O)(=O)c3cc([N+](=O)[O-])c(OC)c([N+](=O)[O-])c3)on2)cc1
Standard InChI: InChI=1S/C28H19N7O9S/c1-42-19-5-3-17(4-6-19)21-13-24(44-32-21)25-27(28-30-14-18(15-33(28)31-25)16-7-9-29-10-8-16)45(40,41)20-11-22(34(36)37)26(43-2)23(12-20)35(38)39/h3-15H,1-2H3
Standard InChI Key: BXPCYNHUCCTBRR-UHFFFAOYSA-N
Associated Targets(Human)
SiHa 2051 Activities
A549 127892 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: 629.57 | Molecular Weight (Monoisotopic): 629.0965 | AlogP: 4.78 | #Rotatable Bonds: 9 |
| Polar Surface Area: 207.99 | Molecular Species: NEUTRAL | HBA: 14 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 16 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 4.42 | CX LogP: 3.95 | CX LogD: 3.95 |
| Aromatic Rings: 6 | Heavy Atoms: 45 | QED Weighted: 0.16 | Np Likeness Score: -1.26 |
References
| 1. Hammouda MM, Gaffer HE, Elattar KM.. (2022) Insights into the medicinal chemistry of heterocycles integrated with a pyrazolo[1,5-a]pyrimidine scaffold., 13 (10.0): [PMID:36325400] [10.1039/d2md00192f] |
Source
Source(1):