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ID: ALA4847068
Max Phase: Preclinical
Molecular Formula: C33H25F2N7O6S2
Molecular Weight: 717.74
Molecule Type: Unknown
Associated Items:
ID: ALA4847068
Max Phase: Preclinical
Molecular Formula: C33H25F2N7O6S2
Molecular Weight: 717.74
Molecule Type: Unknown
Associated Items:
Canonical SMILES: NS(=O)(=O)c1ccc(Cc2c(-c3ccc(F)c(-c4ccc(-c5nn[nH]c5C(=O)O)cc4)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1F
Standard InChI: InChI=1S/C33H25F2N7O6S2/c34-23-9-8-20(14-21(23)18-4-6-19(7-5-18)29-30(32(45)46)39-41-38-29)28-22(11-17-3-10-27(24(35)12-17)50(36,47)48)26(13-16-1-2-16)42(40-28)33-37-25(15-49-33)31(43)44/h3-10,12,14-16H,1-2,11,13H2,(H,43,44)(H,45,46)(H2,36,47,48)(H,38,39,41)
Standard InChI Key: PKBYJQYJUTZLDS-UHFFFAOYSA-N
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Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
Molecule Type: Unknown | Topical: No | First In Class: No | Black Box: No |
Chirality: No | Availability: No | Prodrug: No |
MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Molecular Weight: 717.74 | Molecular Weight (Monoisotopic): 717.1276 | AlogP: 5.31 | #Rotatable Bonds: 11 |
Polar Surface Area: 207.04 | Molecular Species: ACID | HBA: 10 | HBD: 4 |
#RO5 Violations: 2 | HBA (Lipinski): 13 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 3 |
CX Acidic pKa: 2.95 | CX Basic pKa: 3.58 | CX LogP: 6.49 | CX LogD: -0.23 |
Aromatic Rings: 6 | Heavy Atoms: 50 | QED Weighted: 0.14 | Np Likeness Score: -1.22 |
1. Ding J, Gumpena R, Boily MO, Caron A, Chong O, Cox JH, Dumais V, Gaudreault S, Graff AH, King A, Knight J, Oballa R, Surendradoss J, Tang T, Wu J, Lowther WT, Powell DA.. (2021) Dual Glycolate Oxidase/Lactate Dehydrogenase A Inhibitors for Primary Hyperoxaluria., 12 (7.0): [PMID:34267881] [10.1021/acsmedchemlett.1c00196] |
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