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ID: ALA4845890
Max Phase: Preclinical
Molecular Formula: C22H25ClN4O4
Molecular Weight: 444.92
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC#CCn1c(N2CCC[C@@H](N)C2)cc(=O)n(Cc2ccc(Cl)c(C(=O)OC)c2)c1=O
Standard InChI: InChI=1S/C22H25ClN4O4/c1-3-4-10-26-19(25-9-5-6-16(24)14-25)12-20(28)27(22(26)30)13-15-7-8-18(23)17(11-15)21(29)31-2/h7-8,11-12,16H,5-6,9-10,13-14,24H2,1-2H3/t16-/m1/s1
Standard InChI Key: PLAVPNGGDHKMCL-MRXNPFEDSA-N
Associated Targets(Human)
Dipeptidyl peptidase IX 1624 Activities
L02 4864 Activities
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Dipeptidyl peptidase VIII 2139 Activities
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Dipeptidyl peptidase IV 7109 Activities
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Associated Targets(non-human)
Dipeptidyl peptidase IV 407 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: 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: 444.92 | Molecular Weight (Monoisotopic): 444.1564 | AlogP: 1.45 | #Rotatable Bonds: 5 |
| Polar Surface Area: 99.56 | Molecular Species: BASE | HBA: 8 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.47 | CX LogP: 2.97 | CX LogD: 0.95 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.55 | Np Likeness Score: -0.97 |
References
| 1. Li Q, Deng X, Jiang N, Meng L, Xing J, Jiang W, Xu Y.. (2021) Identification and structure-activity relationship exploration of uracil-based benzoic acid and ester derivatives as novel dipeptidyl Peptidase-4 inhibitors for the treatment of type 2 diabetes mellitus., 225 [PMID:34399391] [10.1016/j.ejmech.2021.113765] |
Source
Source(1):