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ID: ALA4086264
Max Phase: Preclinical
Molecular Formula: C29H35F3N4O6
Molecular Weight: 592.62
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1C[C@@H](NC(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)C[C@H]1C(=O)O
Standard InChI: InChI=1S/C29H35F3N4O6/c1-2-23(35-24(28(39)40)9-8-16-6-4-3-5-7-16)27(38)36-15-19(13-25(36)29(41)42)34-26(37)12-18(33)10-17-11-21(31)22(32)14-20(17)30/h3-7,11,14,18-19,23-25,35H,2,8-10,12-13,15,33H2,1H3,(H,34,37)(H,39,40)(H,41,42)/t18-,19+,23+,24+,25+/m1/s1
Standard InChI Key: UMYATHACFZUSIJ-BBDZFPCASA-N
Associated Targets(Human)
DPP4 Tclin Dipeptidyl peptidase IV (7109 Activities)
ACE Tclin Angiotensin-converting enzyme (1423 Activities)
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Plasma (7708 Activities)
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DPP8 Tchem Dipeptidyl peptidase VIII (2139 Activities)
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DPP9 Tchem Dipeptidyl peptidase IX (1624 Activities)
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DPP7 Tchem Dipeptidyl peptidase II (2000 Activities)
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PREP Tchem Prolyl endopeptidase (1176 Activities)
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MME Tclin Neprilysin (838 Activities)
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ANPEP Tchem Aminopeptidase N (863 Activities)
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CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)
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CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)
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CYP2C19 Tchem Cytochrome P450 2C19 (29246 Activities)
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CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)
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CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)
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Liver (3974 Activities)
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Associated Targets(non-human)
Dpp4 Dipeptidyl peptidase IV (407 Activities)
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Dpp4 Dipeptidyl peptidase IV (76 Activities)
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Ace Angiotensin-converting enzyme (1080 Activities)
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Ace Angiotensin-converting enzyme (91 Activities)
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Plasma (6361 Activities)
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Plasma (10718 Activities)
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Liver (8163 Activities)
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Liver (4264 Activities)
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Liver (618 Activities)
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Rattus norvegicus (775804 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
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Mechanisms of Action
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Properties
| Molecular Weight: 592.62 | Molecular Weight (Monoisotopic): 592.2509 | AlogP: 1.99 | #Rotatable Bonds: 14 |
| Polar Surface Area: 162.06 | Molecular Species: ZWITTERION | HBA: 6 | HBD: 5 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 1.77 | CX Basic pKa: 9.45 | CX LogP: -2.08 | CX LogD: -2.18 |
| Aromatic Rings: 2 | Heavy Atoms: 42 | QED Weighted: 0.21 | Np Likeness Score: -0.32 |
References
| 1. Sattigeri JA, Sethi S, Davis JA, Ahmed S, Rayasam GV, Jadhav BG, Chilla SM, Datta D, Gadhave A, Tulasi VK, Jain T, Voleti S, Benjamin B, Udupa S, Jain G, Singh Y, Srinivas K, Bansal VS, Ray A, Bhatnagar PK, Cliffe IA.. (2017) Approaches towards the development of chimeric DPP4/ACE inhibitors for treating metabolic syndrome., 27 (11): [PMID:28442252] [10.1016/j.bmcl.2017.04.036] |
Source
Source(1):