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ID: ALA251188
Max Phase: Preclinical
Molecular Formula: C28H34FN3O5
Molecular Weight: 511.59
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): PF-03052334
Synonyms from Alternative Forms(1):
Canonical SMILES: Cc1ccc(CNC(=O)c2nn(-c3ccc(F)cc3)c(CC[C@@H](O)C[C@@H](O)CC(=O)O)c2C(C)C)cc1
Standard InChI: InChI=1S/C28H34FN3O5/c1-17(2)26-24(13-12-22(33)14-23(34)15-25(35)36)32(21-10-8-20(29)9-11-21)31-27(26)28(37)30-16-19-6-4-18(3)5-7-19/h4-11,17,22-23,33-34H,12-16H2,1-3H3,(H,30,37)(H,35,36)/t22-,23-/m1/s1
Standard InChI Key: LRVVTOGAGAXSRZ-DHIUTWEWSA-N
Associated Targets(Human)
Plasma (7708 Activities)
Homo sapiens (32628 Activities)
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SLCO1B1 Tchem Solute carrier organic anion transporter family member 1B1 (2672 Activities)
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SLCO1B3 Tchem Solute carrier organic anion transporter family member 1B3 (2517 Activities)
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SLCO2B1 Tchem Solute carrier organic anion transporter family member 2B1 (580 Activities)
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Hepatocyte (2737 Activities)
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Associated Targets(non-human)
Hmgcr HMG-CoA reductase (1653 Activities)
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L6 (7924 Activities)
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Hamster (598 Activities)
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Slco1a1 Solute carrier organic anion transporter family member 1A1 (265 Activities)
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Slco1a4 Solute carrier organic anion transporter family member 1A4 (114 Activities)
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Slco1b2 Solute carrier organic anion transporter family member 1B2 (36 Activities)
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Hepatocyte (2621 Activities)
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Liver (4264 Activities)
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Syrian golden hamster (1610 Activities)
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Cavia porcellus (23802 Activities)
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Plasma (10718 Activities)
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Plasma (810 Activities)
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Rattus norvegicus (775804 Activities)
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Canis familiaris (36305 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: 511.59 | Molecular Weight (Monoisotopic): 511.2482 | AlogP: 3.89 | #Rotatable Bonds: 12 |
| Polar Surface Area: 124.68 | Molecular Species: ACID | HBA: 6 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.81 | CX Basic pKa: | CX LogP: 4.08 | CX LogD: 0.82 |
| Aromatic Rings: 3 | Heavy Atoms: 37 | QED Weighted: 0.29 | Np Likeness Score: -0.62 |
References
| 1. Larsen SD, Poel TJ, Filipski KJ, Kohrt JT, Pfefferkorn JA, Sorenson RJ, Tait BD, Askew V, Dillon L, Hanselman JC, Lu GH, Robertson A, Sekerke C, Kowala MC, Auerbach BJ.. (2007) Pyrazole inhibitors of HMG-CoA reductase: an attempt to dramatically reduce synthetic complexity through minimal analog re-design., 17 (20): [PMID:17764936] [10.1016/j.bmcl.2007.08.004] |
| 2. Pfefferkorn JA, Litchfield J, Hutchings R, Cheng XM, Larsen SD, Auerbach B, Bush MR, Lee C, Erasga N, Bowles DM, Boyles DC, Lu G, Sekerke C, Askew V, Hanselman JC, Dillon L, Lin Z, Robertson A, Olsen K, Boustany C, Atkinson K, Goosen TC, Sahasrabudhe V, Chupka J, Duignan DB, Feng B, Scialis R, Kimoto E, Bi YA, Lai Y, El-Kattan A, Bakker-Arkema R, Barclay P, Kindt E, Le V, Mandema JW, Milad M, Tait BD, Kennedy R, Trivedi BK, Kowala M.. (2011) Discovery of novel hepatoselective HMG-CoA reductase inhibitors for treating hypercholesterolemia: a bench-to-bedside case study on tissue selective drug distribution., 21 (9): [PMID:21183342] [10.1016/j.bmcl.2010.11.103] |
Source
Source(1):