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ID: ALA4163812
Max Phase: Preclinical
Molecular Formula: C19H27N3O6
Molecular Weight: 393.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)CNC(=O)c1c(O)n(C2CCCCC2)c(=O)n(C2CCCCC2)c1=O
Standard InChI: InChI=1S/C19H27N3O6/c23-14(24)11-20-16(25)15-17(26)21(12-7-3-1-4-8-12)19(28)22(18(15)27)13-9-5-2-6-10-13/h12-13,26H,1-11H2,(H,20,25)(H,23,24)
Standard InChI Key: NVTKJBXOBFRPLQ-UHFFFAOYSA-N
Associated Targets(Human)
EGLN3 Tclin Egl nine homolog 3 (250 Activities)
EGLN1 Tclin Egl nine homolog 1 (1702 Activities)
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EGLN2 Tclin Hypoxia-inducible factor prolyl hydroxylase 1 (404 Activities)
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Homo sapiens (32628 Activities)
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HIF1AN Tbio Hypoxia-inducible factor 1-alpha inhibitor (79 Activities)
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OGFOD1 Tbio Prolyl 3-hydroxylase OGFOD1 (5 Activities)
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Associated Targets(non-human)
Mus musculus (284745 Activities)
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A085R Prolyl 4-hydroxylase (72 Activities)
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 393.44 | Molecular Weight (Monoisotopic): 393.1900 | AlogP: 1.54 | #Rotatable Bonds: 5 |
| Polar Surface Area: 130.63 | Molecular Species: ACID | HBA: 7 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.45 | CX Basic pKa: | CX LogP: 1.81 | CX LogD: -1.89 |
| Aromatic Rings: 1 | Heavy Atoms: 28 | QED Weighted: 0.70 | Np Likeness Score: -0.42 |
References
| 1. Joharapurkar AA, Pandya VB, Patel VJ, Desai RC, Jain MR.. (2018) Prolyl Hydroxylase Inhibitors: A Breakthrough in the Therapy of Anemia Associated with Chronic Diseases., 61 (16): [PMID:29712435] [10.1021/acs.jmedchem.7b01686] |
| 2. Langley GW, Abboud MI, Lohans CT, Schofield CJ.. (2019) Inhibition of a viral prolyl hydroxylase., 27 (12): [PMID:30737136] [10.1016/j.bmc.2019.01.018] |
Source
Source(1):