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ID: ALA4475494
Max Phase: Preclinical
Molecular Formula: C24H27FN6O4
Molecular Weight: 482.52
Molecule Type: Unknown
Associated Items:
ID: ALA4475494
Max Phase: Preclinical
Molecular Formula: C24H27FN6O4
Molecular Weight: 482.52
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CC(C)(O)[C@H](F)CN1Cc2cc(NC(=O)c3cnn4cccnc34)c(N3CCOCC3)cc2C1=O
Standard InChI: InChI=1S/C24H27FN6O4/c1-24(2,34)20(25)14-30-13-15-10-18(19(11-16(15)23(30)33)29-6-8-35-9-7-29)28-22(32)17-12-27-31-5-3-4-26-21(17)31/h3-5,10-12,20,34H,6-9,13-14H2,1-2H3,(H,28,32)/t20-/m1/s1
Standard InChI Key: AUYCSWFYKYVCLD-HXUWFJFHSA-N
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Natural Product: No | Oral: No | Chemical Probe: Yes | Parenteral: No |
Molecule Type: Unknown | 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: 482.52 | Molecular Weight (Monoisotopic): 482.2078 | AlogP: 1.88 | #Rotatable Bonds: 6 |
Polar Surface Area: 112.30 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
#RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
CX Acidic pKa: 13.56 | CX Basic pKa: 0.44 | CX LogP: 0.95 | CX LogD: 0.95 |
Aromatic Rings: 3 | Heavy Atoms: 35 | QED Weighted: 0.55 | Np Likeness Score: -1.48 |
1. Rajapaksa NS, Gobbi A, Drobnick J, Do S, Kolesnikov A, Liang J, Chen Y, Sujatha-Bhaskar S, Huang Z, Brightbill H, Francis R, Yu C, Choo EF, DeMent K, Ran Y, An L, Emson C, Maher J, Wai J, McKenzie BS, Lupardus PJ, Zarrin AA, Kiefer JR, Bryan MC.. (2020) Discovery of Potent Benzolactam IRAK4 Inhibitors with Robust in Vivo Activity., 11 (3): [PMID:32184965] [10.1021/acsmedchemlett.9b00380] |
2. SGC Frankfurt. (2021) Data for DCP probe GNE-2256, [10.6019/CHEMBL4879554] |
3. Zhang D, Wei C, Hop CECA, Wright MR, Hu M, Lai Y, Khojasteh SC, Humphreys WG.. (2021) Intestinal Excretion, Intestinal Recirculation, and Renal Tubule Reabsorption Are Underappreciated Mechanisms That Drive the Distribution and Pharmacokinetic Behavior of Small Molecule Drugs., 64 (11.0): [PMID:34010555] [10.1021/acs.jmedchem.0c01720] |
4. EUbOPEN. (2023) EUbOPEN Chemogenomics Library - IncuCyte, [10.6019/CHEMBL5303304] |
5. EUbOPEN. (2023) Tm Shift (DSF) assay results for EUbOPEN Chemogenomics Library, [10.6019/CHEMBL5308504] |
Source(3):