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ID: ALA3687980
Max Phase: Preclinical
Molecular Formula: C17H21N7O2
Molecular Weight: 355.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC#CCn1c(N2CCC[C@@H](N)C2)nc2nc3n(c(=O)c21)CC(=O)N3C
Standard InChI: InChI=1S/C17H21N7O2/c1-3-4-8-23-13-14(20-17(23)22-7-5-6-11(18)9-22)19-16-21(2)12(25)10-24(16)15(13)26/h11H,5-10,18H2,1-2H3/t11-/m1/s1
Standard InChI Key: PPMZXTYNICRHMC-LLVKDONJSA-N
Associated Targets(Human)
Dipeptidyl peptidase IX 1624 Activities
Dipeptidyl peptidase VIII 2139 Activities
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Dipeptidyl peptidase II 2000 Activities
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Fibroblast activation protein alpha 827 Activities
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Dipeptidyl peptidase IV 7109 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: 355.40 | Molecular Weight (Monoisotopic): 355.1757 | AlogP: -0.48 | #Rotatable Bonds: 2 |
| Polar Surface Area: 102.28 | Molecular Species: BASE | HBA: 8 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.49 | CX Basic pKa: 10.10 | CX LogP: 0.03 | CX LogD: -1.64 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.73 | Np Likeness Score: -0.47 |
References
| 1. (2015) Tricyclic heterocycles useful as dipeptidyl peptidase-IV inhibitors, |
| 2. Wu WL, Hao J, Domalski M, Burnett DA, Pissarnitski D, Zhao Z, Stamford A, Scapin G, Gao YD, Soriano A, Kelly TM, Yao Z, Powles MA, Chen S, Mei H, Hwa J.. (2016) Discovery of Novel Tricyclic Heterocycles as Potent and Selective DPP-4 Inhibitors for the Treatment of Type 2 Diabetes., 7 (5): [PMID:27190600] [10.1021/acsmedchemlett.6b00027] |
Source
Source(2):