| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4286233
Max Phase: Preclinical
Molecular Formula: C19H21N5O5
Molecular Weight: 399.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(C2C(C#N)=C(N)Oc3[nH]nc(CCC(C)C)c32)cc([N+](=O)[O-])c1O
Standard InChI: InChI=1S/C19H21N5O5/c1-9(2)4-5-12-16-15(11(8-20)18(21)29-19(16)23-22-12)10-6-13(24(26)27)17(25)14(7-10)28-3/h6-7,9,15,25H,4-5,21H2,1-3H3,(H,22,23)
Standard InChI Key: SPXMFFJUYBZQEI-UHFFFAOYSA-N
Associated Targets(Human)
Aldo-keto reductase family 1 member C1 475 Activities
Aldo-keto-reductase family 1 member C3 1414 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 399.41 | Molecular Weight (Monoisotopic): 399.1543 | AlogP: 2.84 | #Rotatable Bonds: 6 |
| Polar Surface Area: 160.32 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.31 | CX Basic pKa: 3.06 | CX LogP: 2.91 | CX LogD: 2.53 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.49 | Np Likeness Score: -1.05 |
References
| 1. Zheng X, Jiang Z, Li X, Zhang C, Li Z, Wu Y, Wang X, Zhang C, Luo HB, Xu J, Wu D.. (2018) Screening, synthesis, crystal structure, and molecular basis of 6-amino-4-phenyl-1,4-dihydropyrano[2,3-c]pyrazole-5-carbonitriles as novel AKR1C3 inhibitors., 26 (22): [PMID:30429100] [10.1016/j.bmc.2018.10.044] |
Source
Source(1):