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ID: ALA3775900
Max Phase: Preclinical
Molecular Formula: C25H32N4O
Molecular Weight: 404.56
Molecule Type: Small molecule
Associated Items:
ID: ALA3775900
Max Phase: Preclinical
Molecular Formula: C25H32N4O
Molecular Weight: 404.56
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCn1c(CCC(=O)Nc2cccc3ccccc23)nnc1CCC1CCCCC1
Standard InChI: InChI=1S/C25H32N4O/c1-2-29-23(16-15-19-9-4-3-5-10-19)27-28-24(29)17-18-25(30)26-22-14-8-12-20-11-6-7-13-21(20)22/h6-8,11-14,19H,2-5,9-10,15-18H2,1H3,(H,26,30)
Standard InChI Key: SZWIGRNIVUKPOZ-UHFFFAOYSA-N
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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 |
MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Molecular Weight: 404.56 | Molecular Weight (Monoisotopic): 404.2576 | AlogP: 5.54 | #Rotatable Bonds: 8 |
Polar Surface Area: 59.81 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
#RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
CX Acidic pKa: 13.45 | CX Basic pKa: 2.38 | CX LogP: 4.72 | CX LogD: 4.72 |
Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.54 | Np Likeness Score: -1.21 |
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(1):