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ID: ALA1161915
Max Phase: Preclinical
Molecular Formula: C20H23N7O2
Molecular Weight: 393.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cn1c(=O)c2nc(N3CCCC(N)C3)n(Cc3ccccc3C#N)c2c(=O)n1C
Standard InChI: InChI=1S/C20H23N7O2/c1-24-18(28)16-17(19(29)25(24)2)27(11-14-7-4-3-6-13(14)10-21)20(23-16)26-9-5-8-15(22)12-26/h3-4,6-7,15H,5,8-9,11-12,22H2,1-2H3
Standard InChI Key: CYAKDIJEPAWQMA-UHFFFAOYSA-N
Associated Targets(Human)
Dipeptidyl peptidase IV 7109 Activities
Prolyl endopeptidase 1176 Activities
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Dipeptidyl peptidase VIII 2139 Activities
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Associated Targets(non-human)
Dipeptidyl peptidase IV 407 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: 393.45 | Molecular Weight (Monoisotopic): 393.1913 | AlogP: 0.28 | #Rotatable Bonds: 3 |
| Polar Surface Area: 114.87 | Molecular Species: BASE | HBA: 9 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.86 | CX LogP: 1.02 | CX LogD: -1.35 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.68 | Np Likeness Score: -1.26 |
References
| 1. Kurukulasuriya R, Rohde JJ, Szczepankiewicz BG, Basha F, Lai C, Jae HS, Winn M, Stewart KD, Longenecker KL, Lubben TW, Ballaron SJ, Sham HL, von Geldern TW.. (2006) Xanthine mimetics as potent dipeptidyl peptidase IV inhibitors., 16 (24): [PMID:17010607] [10.1016/j.bmcl.2006.09.024] |
Source
Source(1):