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ID: ALA4474474
Max Phase: Preclinical
Molecular Formula: C18H15N3O7
Molecular Weight: 385.33
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(O)CNC(=O)c1c(O)c2c(n(Cc3nc4ccccc4o3)c1=O)COC2
Standard InChI: InChI=1S/C18H15N3O7/c22-14(23)5-19-17(25)15-16(24)9-7-27-8-11(9)21(18(15)26)6-13-20-10-3-1-2-4-12(10)28-13/h1-4,24H,5-8H2,(H,19,25)(H,22,23)
Standard InChI Key: AOIAKTDISZJQNS-UHFFFAOYSA-N
Associated Targets(Human)
EGLN1 Tclin Egl nine homolog 1 (1702 Activities)
EGLN3 Tclin Egl nine homolog 3 (250 Activities)
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EGLN2 Tclin Hypoxia-inducible factor prolyl hydroxylase 1 (404 Activities)
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Molecule Features
| 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 |
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: 385.33 | Molecular Weight (Monoisotopic): 385.0910 | AlogP: 0.59 | #Rotatable Bonds: 5 |
| Polar Surface Area: 143.89 | Molecular Species: ACID | HBA: 8 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.76 | CX Basic pKa: 0.45 | CX LogP: -1.25 | CX LogD: -4.54 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.58 | Np Likeness Score: -0.83 |
References
| 1. Liu P, Wang L, DuBois BG, Colandrea VJ, Liu R, Cai J, Du X, Quan W, Morris W, Bai J, Bishwokarma B, Cheng M, Piesvaux J, Ray K, Alpert C, Chiu CS, Zielstorff M, Metzger JM, Yang L, Leung D, Alleyne C, Vincent SH, Pucci V, Li X, Crespo A, Stickens D, Hale JJ, Ujjainwalla F, Sinz CJ.. (2018) Discovery of Orally Bioavailable and Liver-Targeted Hypoxia-Inducible Factor Prolyl Hydroxylase (HIF-PHD) Inhibitors for the Treatment of Anemia., 9 (12): [PMID:30613325] [10.1021/acsmedchemlett.8b00274] |
Source
Source(1):