ID: ALA2159952
Chembl Id: CHEMBL2159952
PubChem CID: 3182446
Max Phase: Preclinical
Molecular Formula: C27H31N7O2
Molecular Weight: 485.59
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1ccc2[nH]c(=O)c(C(c3nnnn3C3CCCC3)N3CCN(c4ccc(O)cc4)CC3)cc2c1
Standard InChI: InChI=1S/C27H31N7O2/c1-18-6-11-24-19(16-18)17-23(27(36)28-24)25(26-29-30-31-34(26)21-4-2-3-5-21)33-14-12-32(13-15-33)20-7-9-22(35)10-8-20/h6-11,16-17,21,25,35H,2-5,12-15H2,1H3,(H,28,36)
Standard InChI Key: SEEARGJAIZLHPY-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 485.59 | Molecular Weight (Monoisotopic): 485.2539 | AlogP: 3.56 | #Rotatable Bonds: 5 |
| Polar Surface Area: 103.17 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 10.30 | CX Basic pKa: 5.57 | CX LogP: 4.11 | CX LogD: 4.11 |
| Aromatic Rings: 4 | Heavy Atoms: 36 | QED Weighted: 0.45 | Np Likeness Score: -1.63 |
| 1. Stanford SM, Krishnamurthy D, Falk MD, Messina R, Debnath B, Li S, Liu T, Kazemi R, Dahl R, He Y, Yu X, Chan AC, Zhang ZY, Barrios AM, Woods VL, Neamati N, Bottini N.. (2011) Discovery of a novel series of inhibitors of lymphoid tyrosine phosphatase with activity in human T cells., 54 (6): [PMID:21341673] [10.1021/jm101202j] |
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