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ID: ALA221044
Max Phase: Preclinical
Molecular Formula: C29H35NO5S
Molecular Weight: 509.67
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCc1cc(C2=NC3OCCCC3S2)ccc1OCCCOc1ccc2c(c1)CC[C@H]2CC(=O)O
Standard InChI: InChI=1S/C29H35NO5S/c1-2-5-21-16-22(29-30-28-26(36-29)6-3-13-35-28)9-12-25(21)34-15-4-14-33-23-10-11-24-19(17-23)7-8-20(24)18-27(31)32/h9-12,16-17,20,26,28H,2-8,13-15,18H2,1H3,(H,31,32)/t20-,26?,28?/m0/s1
Standard InChI Key: VIVBCFKGUVZCLT-LRDJCYRESA-N
Associated Targets(Human)
Peroxisome proliferator-activated receptor alpha 9197 Activities
Peroxisome proliferator-activated receptor delta 6293 Activities
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Cytochrome P450 1A2 26471 Activities
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Cytochrome P450 2C8 1492 Activities
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Cytochrome P450 2C9 32119 Activities
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Cytochrome P450 2D6 33882 Activities
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Cytochrome P450 3A4 53859 Activities
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Androgen Receptor 11781 Activities
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Glucocorticoid receptor 14987 Activities
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Progesterone receptor 8562 Activities
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Associated Targets(non-human)
Syrian golden hamster 1610 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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Peroxisome proliferator-activated receptor delta 358 Activities
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Mus musculus 284745 Activities
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Rattus norvegicus 775804 Activities
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Estrogen receptor 2172 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: 509.67 | Molecular Weight (Monoisotopic): 509.2236 | AlogP: 5.99 | #Rotatable Bonds: 11 |
| Polar Surface Area: 77.35 | Molecular Species: ACID | HBA: 6 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 4.20 | CX Basic pKa: 0.83 | CX LogP: 6.31 | CX LogD: 3.27 |
| Aromatic Rings: 2 | Heavy Atoms: 36 | QED Weighted: 0.38 | Np Likeness Score: 0.04 |
References
| 1. Rudolph J, Chen L, Majumdar D, Bullock WH, Burns M, Claus T, Dela Cruz FE, Daly M, Ehrgott FJ, Johnson JS, Livingston JN, Schoenleber RW, Shapiro J, Yang L, Tsutsumi M, Ma X.. (2007) Indanylacetic acid derivatives carrying 4-thiazolyl-phenoxy tail groups, a new class of potent PPAR alpha/gamma/delta pan agonists: synthesis, structure-activity relationship, and in vivo efficacy., 50 (5): [PMID:17274610] [10.1021/jm061299k] |
Source
Source(1):