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ID: ALA3775930
Max Phase: Preclinical
Molecular Formula: C23H34N4O
Molecular Weight: 382.55
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCn1c(CCC(=O)Nc2ccc(C)cc2C)nnc1CCC1CCCCC1
Standard InChI: InChI=1S/C23H34N4O/c1-4-27-21(13-11-19-8-6-5-7-9-19)25-26-22(27)14-15-23(28)24-20-12-10-17(2)16-18(20)3/h10,12,16,19H,4-9,11,13-15H2,1-3H3,(H,24,28)
Standard InChI Key: JSSSSJQKWYAZCL-UHFFFAOYSA-N
Associated Targets(Human)
RORC Tchem Nuclear receptor ROR-gamma (8495 Activities)
Liver (3974 Activities)
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CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)
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Liver microsome (8277 Activities)
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Associated Targets(non-human)
Rorc Nuclear receptor ROR-gamma (89407 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: 382.55 | Molecular Weight (Monoisotopic): 382.2733 | AlogP: 5.00 | #Rotatable Bonds: 8 |
| Polar Surface Area: 59.81 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.38 | CX LogP: 4.75 | CX LogD: 4.75 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.70 | Np Likeness Score: -1.52 |
References
| 1. Hirata K, Kotoku M, Seki N, Maeba T, Maeda K, Hirashima S, Sakai T, Obika S, Hori A, Hase Y, Yamaguchi T, Katsuda Y, Hata T, Miyagawa N, Arita K, Nomura Y, Asahina K, Aratsu Y, Kamada M, Adachi T, Noguchi M, Doi S, Crowe P, Bradley E, Steensma R, Tao H, Fenn M, Babine R, Li X, Thacher S, Hashimoto H, Shiozaki M.. (2016) SAR Exploration Guided by LE and Fsp(3): Discovery of a Selective and Orally Efficacious RORγ Inhibitor., 7 (1): [PMID:26819660] [10.1021/acsmedchemlett.5b00253] |
Source
Source(1):