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ID: ALA3115245
Max Phase: Preclinical
Molecular Formula: C34H33N7O
Molecular Weight: 555.69
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCc1nn2ccc(C(=O)NC(CC)c3ccccc3)cc2c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
Standard InChI: InChI=1S/C34H33N7O/c1-3-10-31-29(21-23-15-17-24(18-16-23)27-13-8-9-14-28(27)33-36-39-40-37-33)32-22-26(19-20-41(32)38-31)34(42)35-30(4-2)25-11-6-5-7-12-25/h5-9,11-20,22,30H,3-4,10,21H2,1-2H3,(H,35,42)(H,36,37,39,40)
Standard InChI Key: NYTRIMDNZMDDMC-UHFFFAOYSA-N
Associated Targets(Human)
Peroxisome proliferator-activated receptor gamma 15191 Activities
Type-1 angiotensin II receptor 5176 Activities
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Associated Targets(non-human)
Peroxisome proliferator-activated receptor delta 358 Activities
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Peroxisome proliferator-activated receptor gamma 748 Activities
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Peroxisome proliferator-activated receptor alpha 509 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: 555.69 | Molecular Weight (Monoisotopic): 555.2747 | AlogP: 6.61 | #Rotatable Bonds: 10 |
| Polar Surface Area: 100.86 | Molecular Species: ACID | HBA: 6 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 5.85 | CX Basic pKa: 2.20 | CX LogP: 8.25 | CX LogD: 6.99 |
| Aromatic Rings: 6 | Heavy Atoms: 42 | QED Weighted: 0.20 | Np Likeness Score: -1.06 |
References
| 1. Lamotte Y, Faucher N, Sançon J, Pineau O, Sautet S, Fouchet MH, Beneton V, Tousaint JJ, Saintillan Y, Ancellin N, Nicodeme E, Grillot D, Martres P.. (2014) Discovery of novel indazole derivatives as dual angiotensin II antagonists and partial PPARγ agonists., 24 (4): [PMID:24462665] [10.1016/j.bmcl.2014.01.004] |
Source
Source(1):