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ID: ALA3613349
Max Phase: Preclinical
Molecular Formula: C33H34N2O5
Molecular Weight: 538.64
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(NCCNC(=O)c1ccc(-c2ccccc2)cc1)c1ccc(O[C@H]2C3CC4CC2C[C@](C(=O)O)(C4)C3)cc1
Standard InChI: InChI=1S/C33H34N2O5/c36-30(24-8-6-23(7-9-24)22-4-2-1-3-5-22)34-14-15-35-31(37)25-10-12-28(13-11-25)40-29-26-16-21-17-27(29)20-33(18-21,19-26)32(38)39/h1-13,21,26-27,29H,14-20H2,(H,34,36)(H,35,37)(H,38,39)/t21?,26?,27?,29-,33-
Standard InChI Key: WLGUPSVJWVWDIP-QTQCVQKQSA-N
Associated Targets(Human)
Cytochrome P450 1A2 26471 Activities
Liver microsome 8277 Activities
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Diacylglycerol O-acyltransferase 2 347 Activities
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Diacylglycerol O-acyltransferase 1 1719 Activities
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Cytochrome P450 2C19 29246 Activities
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Cytochrome P450 3A4 53859 Activities
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Cytochrome P450 2C9 32119 Activities
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Cytochrome P450 2D6 33882 Activities
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HERG 29587 Activities
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HFL1 586 Activities
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Associated Targets(non-human)
Liver microsome 4459 Activities
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Mus musculus 284745 Activities
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Danio rerio 3092 Activities
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Diacylglycerol O-acyltransferase 1 342 Activities
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Vero 26788 Activities
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L929 3802 Activities
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Rattus norvegicus 775804 Activities
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Plasma 6361 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: 538.64 | Molecular Weight (Monoisotopic): 538.2468 | AlogP: 5.17 | #Rotatable Bonds: 9 |
| Polar Surface Area: 104.73 | Molecular Species: ACID | HBA: 4 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 4.05 | CX Basic pKa: | CX LogP: 5.08 | CX LogD: 1.95 |
| Aromatic Rings: 3 | Heavy Atoms: 40 | QED Weighted: 0.33 | Np Likeness Score: -0.20 |
References
| 1. Pagire SH, Pagire HS, Lee GB, Han SJ, Kwak HJ, Kim JY, Kim KY, Rhee SD, Ryu JI, Song JS, Bae MA, Park MJ, Kim D, Lee DH, Ahn JH.. (2015) Discovery and optimization of adamantane carboxylic acid derivatives as potent diacylglycerol acyltransferase 1 inhibitors for the potential treatment of obesity and diabetes., 101 [PMID:26218650] [10.1016/j.ejmech.2015.06.043] |
Source
Source(1):