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ID: ALA2425075
Max Phase: Preclinical
Molecular Formula: C16H17F3N4O
Molecular Weight: 338.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N[C@H]1C[C@@H](N2Cc3cn[nH]c3C2)CO[C@@H]1c1cc(F)c(F)cc1F
Standard InChI: InChI=1S/C16H17F3N4O/c17-11-3-13(19)12(18)2-10(11)16-14(20)1-9(7-24-16)23-5-8-4-21-22-15(8)6-23/h2-4,9,14,16H,1,5-7,20H2,(H,21,22)/t9-,14+,16-/m1/s1
Standard InChI Key: UIVRLOMWONFDGF-WKFLNTIRSA-N
Associated Targets(Human)
Fibroblast activation protein alpha 827 Activities
Dipeptidyl peptidase VIII 2139 Activities
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Dipeptidyl peptidase II 2000 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: 338.33 | Molecular Weight (Monoisotopic): 338.1354 | AlogP: 2.00 | #Rotatable Bonds: 2 |
| Polar Surface Area: 67.17 | Molecular Species: BASE | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.26 | CX Basic pKa: 8.82 | CX LogP: 1.27 | CX LogD: -0.16 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.82 | Np Likeness Score: -0.50 |
References
| 1. Biftu T, Qian X, Chen P, Feng D, Scapin G, Gao YD, Cox J, Roy RS, Eiermann G, He H, Lyons K, Salituro G, Patel S, Petrov A, Xu F, Xu SS, Zhang B, Caldwell C, Wu JK, Lyons K, Weber AE.. (2013) Novel tetrahydropyran analogs as dipeptidyl peptidase IV inhibitors: Profile of clinical candidate (2R,3S,5R)-2- (2,5-difluorophenyl)-5-(4,6-dihydropyrrolo [3,4-c]pyrazol-5-(1H)-yl)tetrahydro-2H-pyran-3-amine (23) [corrected]., 23 (19): [PMID:23972441] [10.1016/j.bmcl.2013.07.061] |
Source
Source(1):