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ID: ALA4790193
Max Phase: Preclinical
Molecular Formula: C28H27N7O3
Molecular Weight: 509.57
Molecule Type: Unknown
Associated Items:
ID: ALA4790193
Max Phase: Preclinical
Molecular Formula: C28H27N7O3
Molecular Weight: 509.57
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CN(C)C/C=C/C(=O)Nc1cccc(C(=O)Nc2ccc(NC(=O)c3cccc(-c4ccn[nH]4)n3)cc2)c1
Standard InChI: InChI=1S/C28H27N7O3/c1-35(2)17-5-10-26(36)30-22-7-3-6-19(18-22)27(37)31-20-11-13-21(14-12-20)32-28(38)25-9-4-8-23(33-25)24-15-16-29-34-24/h3-16,18H,17H2,1-2H3,(H,29,34)(H,30,36)(H,31,37)(H,32,38)/b10-5+
Standard InChI Key: OBHILHVVZQGWIU-BJMVGYQFSA-N
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Natural Product: No | Oral: No | Chemical Probe: No | 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: 509.57 | Molecular Weight (Monoisotopic): 509.2175 | AlogP: 4.03 | #Rotatable Bonds: 9 |
Polar Surface Area: 132.11 | Molecular Species: BASE | HBA: 6 | HBD: 4 |
#RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
CX Acidic pKa: 9.40 | CX Basic pKa: 8.71 | CX LogP: 3.03 | CX LogD: 1.97 |
Aromatic Rings: 4 | Heavy Atoms: 38 | QED Weighted: 0.25 | Np Likeness Score: -1.36 |
1. Hatcher JM,Yang G,Wang L,Ficarro SB,Buhrlage S,Wu H,Marto JA,Treon SP,Gray NS. (2020) Discovery of a Selective, Covalent IRAK1 Inhibitor with Antiproliferative Activity in MYD88 Mutated B-Cell Lymphoma., 11 (11): [PMID:33214835] [10.1021/acsmedchemlett.0c00378] |
Source(1):