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ID: ALA2017554
Max Phase: Preclinical
Molecular Formula: C24H30N4O3S
Molecular Weight: 454.60
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCC(O)(CC)c1cc(OCCN2CCOCC2)c2cc(-c3n[nH]c4ccsc34)[nH]c2c1
Standard InChI: InChI=1S/C24H30N4O3S/c1-3-24(29,4-2)16-13-19-17(21(14-16)31-11-8-28-6-9-30-10-7-28)15-20(25-19)22-23-18(26-27-22)5-12-32-23/h5,12-15,25,29H,3-4,6-11H2,1-2H3,(H,26,27)
Standard InChI Key: PVCKRSKEOOWVMP-UHFFFAOYSA-N
Associated Targets(Human)
Tyrosine-protein kinase ITK/TSK 3699 Activities
Tyrosine-protein kinase SYK 7372 Activities
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Tyrosine-protein kinase LCK 9212 Activities
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Tyrosine-protein kinase TXK 1590 Activities
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Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 454.60 | Molecular Weight (Monoisotopic): 454.2039 | AlogP: 4.49 | #Rotatable Bonds: 8 |
| Polar Surface Area: 86.40 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.76 | CX Basic pKa: 6.70 | CX LogP: 3.85 | CX LogD: 3.77 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.37 | Np Likeness Score: -1.16 |
References
| 1. McLean LR, Zhang Y, Zaidi N, Bi X, Wang R, Dharanipragada R, Jurcak JG, Gillespy TA, Zhao Z, Musick KY, Choi YM, Barrague M, Peppard J, Smicker M, Duguid M, Parkar A, Fordham J, Kominos D.. (2012) X-ray crystallographic structure-based design of selective thienopyrazole inhibitors for interleukin-2-inducible tyrosine kinase., 22 (9): [PMID:22464456] [10.1016/j.bmcl.2012.03.016] |
Source
Source(1):