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ID: ALA3760096
Max Phase: Preclinical
Molecular Formula: C27H25N3O
Molecular Weight: 407.52
Molecule Type: Small molecule
Associated Items:
ID: ALA3760096
Max Phase: Preclinical
Molecular Formula: C27H25N3O
Molecular Weight: 407.52
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCc1ccc(-c2cccc(-c3noc(Cc4c[nH]c5ccccc45)n3)c2)cc1
Standard InChI: InChI=1S/C27H25N3O/c1-2-3-7-19-12-14-20(15-13-19)21-8-6-9-22(16-21)27-29-26(31-30-27)17-23-18-28-25-11-5-4-10-24(23)25/h4-6,8-16,18,28H,2-3,7,17H2,1H3
Standard InChI Key: SZMAEGYIPULBKA-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: 407.52 | Molecular Weight (Monoisotopic): 407.1998 | AlogP: 6.82 | #Rotatable Bonds: 7 |
Polar Surface Area: 54.71 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
#RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
CX Acidic pKa: | CX Basic pKa: | CX LogP: 7.70 | CX LogD: 7.70 |
Aromatic Rings: 5 | Heavy Atoms: 31 | QED Weighted: 0.32 | Np Likeness Score: -1.02 |
1. Zhang L, Jiang CS, Gao LX, Gong JX, Wang ZH, Li JY, Li J, Li XW, Guo YW.. (2016) Design, synthesis and in vitro activity of phidianidine B derivatives as novel PTP1B inhibitors with specific selectivity., 26 (3): [PMID:26774579] [10.1016/j.bmcl.2015.12.097] |
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