ID: ALA3109331
Chembl Id: CHEMBL3109331
PubChem CID: 12017861
Max Phase: Preclinical
Molecular Formula: C45H55F2IN3O10P
Molecular Weight: 993.82
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)(C)C(=O)OCOP(=O)(OCOC(=O)C(C)(C)C)C(F)(F)c1ccc(/C=C/C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N(c2ccccc2)c2ccc(I)cc2)C(C)(C)C)cc1
Standard InChI: InChI=1S/C45H55F2IN3O10P/c1-42(2,3)37(39(54)50-27-13-16-35(50)38(53)51(33-14-11-10-12-15-33)34-24-22-32(48)23-25-34)49-36(52)26-19-30-17-20-31(21-18-30)45(46,47)62(57,60-28-58-40(55)43(4,5)6)61-29-59-41(56)44(7,8)9/h10-12,14-15,17-26,35,37H,13,16,27-29H2,1-9H3,(H,49,52)/b26-19+/t35-,37+/m0/s1
Standard InChI Key: ULHWWSGSGGSXQU-GMOZQFTRSA-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: 993.82 | Molecular Weight (Monoisotopic): 993.2638 | AlogP: 9.56 | #Rotatable Bonds: 15 |
| Polar Surface Area: 157.85 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 13 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 12.84 | CX Basic pKa: ┄ | CX LogP: 10.59 | CX LogD: 10.59 |
| Aromatic Rings: 3 | Heavy Atoms: 62 | QED Weighted: 0.05 | Np Likeness Score: -0.41 |
| 1. Morlacchi P, Mandal PK, McMurray JS.. (2014) Synthesis and in Vitro Evaluation of a Peptidomimetic Inhibitor Targeting the Src Homology 2 (SH2) Domain of STAT6., 5 (1): [PMID:24900775] [10.1021/ml4003919] |
| 2. Mandal PK, Morlacchi P, Knight JM, Link TM, Lee GR, Nurieva R, Singh D, Dhanik A, Kavraki L, Corry DB, Ladbury JE, McMurray JS.. (2015) Targeting the Src Homology 2 (SH2) Domain of Signal Transducer and Activator of Transcription 6 (STAT6) with Cell-Permeable, Phosphatase-Stable Phosphopeptide Mimics Potently Inhibits Tyr641 Phosphorylation and Transcriptional Activity., 58 (22): [PMID:26506089] [10.1021/acs.jmedchem.5b01321] |
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