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ID: ALA5271409
Max Phase: Preclinical
Molecular Formula: C30H25N5O7S
Molecular Weight: 599.63
Associated Items:
Representations
Canonical SMILES: COc1ccc(-c2cc(-c3nn4cc(-c5ccncc5)cnc4c3S(=O)(=O)c3cc(OC)c(OC)c(OC)c3)on2)cc1
Standard InChI: InChI=1S/C30H25N5O7S/c1-38-21-7-5-19(6-8-21)23-15-24(42-34-23)27-29(30-32-16-20(17-35(30)33-27)18-9-11-31-12-10-18)43(36,37)22-13-25(39-2)28(41-4)26(14-22)40-3/h5-17H,1-4H3
Standard InChI Key: XOAFCVUCZLXTDJ-UHFFFAOYSA-N
Associated Targets(Human)
SiHa 2051 Activities
MCF7 126967 Activities
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A549 127892 Activities
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COLO 205 50209 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: 599.63 | Molecular Weight (Monoisotopic): 599.1475 | AlogP: 4.98 | #Rotatable Bonds: 9 |
| Polar Surface Area: 140.17 | Molecular Species: NEUTRAL | HBA: 12 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 12 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 4.42 | CX LogP: 3.76 | CX LogD: 3.76 |
| Aromatic Rings: 6 | Heavy Atoms: 43 | QED Weighted: 0.22 | Np Likeness Score: -1.09 |
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):