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ID: ALA4229061
Max Phase: Preclinical
Molecular Formula: C24H18Cl2F3N5O2
Molecular Weight: 536.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1(C)Cc2c(c(C(=O)Nc3ccc(C(F)(F)F)cn3)cc3nc(Nc4c(Cl)cccc4Cl)[nH]c23)O1
Standard InChI: InChI=1S/C24H18Cl2F3N5O2/c1-23(2)9-13-18-16(31-22(33-18)34-19-14(25)4-3-5-15(19)26)8-12(20(13)36-23)21(35)32-17-7-6-11(10-30-17)24(27,28)29/h3-8,10H,9H2,1-2H3,(H,30,32,35)(H2,31,33,34)
Standard InChI Key: QEIIWOFOFSQYRJ-UHFFFAOYSA-N
Associated Targets(Human)
Prostaglandin E synthase 3082 Activities
Cytochrome P450 1A2 26471 Activities
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Cytochrome P450 2D6 33882 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 2C19 29246 Activities
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HERG 29587 Activities
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Cytochrome c oxidase subunit 1 42 Activities
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Cytochrome c oxidase subunit 2 250 Activities
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Prostaglandin E synthase 2 329 Activities
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Prostaglandin E synthase 3 11 Activities
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Hematopoietic prostaglandin D synthase 658 Activities
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Prostaglandin I2 synthase 104 Activities
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Thromboxane-A synthase 3355 Activities
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Cytosolic phospholipase A2 785 Activities
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Pregnane X receptor 6667 Activities
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Associated Targets(non-human)
Prostaglandin E synthase 11 Activities
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Prostaglandin E synthase 86 Activities
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Prostaglandin E synthase 3 Activities
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Rattus norvegicus 775804 Activities
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Cavia porcellus 23802 Activities
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Canis familiaris 36305 Activities
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Cynomolgus monkey 4946 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: 536.34 | Molecular Weight (Monoisotopic): 535.0790 | AlogP: 6.99 | #Rotatable Bonds: 4 |
| Polar Surface Area: 91.93 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 11.38 | CX Basic pKa: 6.39 | CX LogP: 6.52 | CX LogD: 6.48 |
| Aromatic Rings: 4 | Heavy Atoms: 36 | QED Weighted: 0.26 | Np Likeness Score: -1.12 |
References
| 1. Muthukaman N, Deshmukh S, Tambe M, Pisal D, Tondlekar S, Shaikh M, Sarode N, Kattige VG, Sawant P, Pisat M, Karande V, Honnegowda S, Kulkarni A, Behera D, Jadhav SB, Sangana RR, Gudi GS, Khairatkar-Joshi N, Gharat LA.. (2018) Alleviating CYP and hERG liabilities by structure optimization of dihydrofuran-fused tricyclic benzo[d]imidazole series - Potent, selective and orally efficacious microsomal prostaglandin E synthase-1 (mPGES-1) inhibitors: Part-2., 28 (7): [PMID:29519738] [10.1016/j.bmcl.2018.02.048] |
Source
Source(1):