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ID: ALA1087691
Max Phase: Preclinical
Molecular Formula: C26H32ClN5OS
Molecular Weight: 498.10
Molecule Type: Small molecule
Associated Items:
ID: ALA1087691
Max Phase: Preclinical
Molecular Formula: C26H32ClN5OS
Molecular Weight: 498.10
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)Cc1ccc(C(C)c2nn(CN3CCOCC3)c(=S)n2/N=C/c2ccc(Cl)cc2)cc1
Standard InChI: InChI=1S/C26H32ClN5OS/c1-19(2)16-21-4-8-23(9-5-21)20(3)25-29-31(18-30-12-14-33-15-13-30)26(34)32(25)28-17-22-6-10-24(27)11-7-22/h4-11,17,19-20H,12-16,18H2,1-3H3/b28-17+
Standard InChI Key: JNLFMCCXFMSNAF-OGLMXYFKSA-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: 498.10 | Molecular Weight (Monoisotopic): 497.2016 | AlogP: 5.59 | #Rotatable Bonds: 8 |
Polar Surface Area: 47.58 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
#RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
CX Acidic pKa: | CX Basic pKa: 3.71 | CX LogP: 7.27 | CX LogD: 7.27 |
Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.30 | Np Likeness Score: -1.54 |
1. Sujith KV, Rao JN, Shetty P, Kalluraya B.. (2009) Regioselective reaction: synthesis and pharmacological study of Mannich bases containing ibuprofen moiety., 44 (9): [PMID:19427713] [10.1016/j.ejmech.2009.03.044] |
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