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ID: ALA5270603
Max Phase: Preclinical
Molecular Formula: C24H20N2O6S
Molecular Weight: 464.50
Associated Items:
Representations
Canonical SMILES: O=C1c2ccccc2C(=O)c2c1cc(NS(=O)(=O)c1ccc(N3CCCC3)cc1)c(O)c2O
Standard InChI: InChI=1S/C24H20N2O6S/c27-21-16-5-1-2-6-17(16)22(28)20-18(21)13-19(23(29)24(20)30)25-33(31,32)15-9-7-14(8-10-15)26-11-3-4-12-26/h1-2,5-10,13,25,29-30H,3-4,11-12H2
Standard InChI Key: FATFJWGBJFSTGQ-UHFFFAOYSA-N
Associated Targets(Human)
Phosphoglycerate mutase 1 143 Activities
PANC-1 6144 Activities
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ASPC1 1310 Activities
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MIA PaCa-2 5949 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: 464.50 | Molecular Weight (Monoisotopic): 464.1042 | AlogP: 3.27 | #Rotatable Bonds: 4 |
| Polar Surface Area: 124.01 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.11 | CX Basic pKa: 2.53 | CX LogP: 4.61 | CX LogD: 4.20 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.40 | Np Likeness Score: -0.51 |
References
| 1. Yang GJ, Tao F, Zhong HJ, Yang C, Chen J.. (2022) Targeting PGAM1 in cancer: An emerging therapeutic opportunity., 244 [PMID:36215859] [10.1016/j.ejmech.2022.114798] |
Source
Source(1):