6-((5-chloro-2-(cyclopentylamino)pyrimidin-4-yl)amino)benzo[c][1,2]oxaborol-1(3H)-ol

Names and Identifiers

Canonical SMILES: OB1OCc2ccc(Nc3nc(NC4CCCC4)ncc3Cl)cc21

Standard InChI: InChI=1S/C16H18BClN4O2/c18-14-8-19-16(21-11-3-1-2-4-11)22-15(14)20-12-6-5-10-9-24-17(23)13(10)7-12/h5-8,11,23H,1-4,9H2,(H2,19,20,21,22)

Standard InChI Key: AAMKKCUCKMYVDD-UHFFFAOYSA-N

Molfile:

 
     RDKit          2D

 24 27  0  0  0  0  0  0  0  0999 V2000
   -0.6818   -0.8224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0325   -0.4101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7445   -0.8219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7445   -1.6472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0342   -2.0590    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6818   -1.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3965   -2.0635    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1112   -1.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4591   -0.4094    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0325    0.4149    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7472    0.8276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7475    1.6528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4602    2.0635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1751    1.6508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1767    0.8297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4649    0.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9563    0.5865    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
    3.4445    1.2518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9748    1.9012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1698   -0.2105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8258   -2.0635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4445   -1.4922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1138   -0.7576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2897   -0.8499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  1  0
  4  3  2  0
  5  4  1  0
  6  5  2  0
  1  6  1  0
  6  7  1  0
  7  8  1  0
  3  9  1  0
  2 10  1  0
 10 11  1  0
 12 11  2  0
 13 12  1  0
 14 13  2  0
 15 14  1  0
 16 15  2  0
 11 16  1  0
 15 17  1  0
 17 18  1  0
 19 18  1  0
 14 19  1  0
 17 20  1  0
 21  8  1  0
 21 22  1  0
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 24 23  1  0
  8 24  1  0
M  END

Alternative Forms

Parent:

ALA5282940
---

Associated Targets(Human)

ALK Tclin ALK tyrosine kinase receptor (7132 Activities)

Discover Target: ALK

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Molecule Features

Natural Product: No	Oral: No	Chemical Probe: No	Parenteral: No
Molecule Type:	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

Mechanisms of Action

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Calculated Properties

Molecular Weight: 344.61	Molecular Weight (Monoisotopic): 344.1211	AlogP: ┄	#Rotatable Bonds: ┄
Polar Surface Area: ┄	Molecular Species: ┄	HBA: ┄	HBD: ┄
#RO5 Violations: ┄	HBA (Lipinski): ┄	HBD (Lipinski): ┄	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: ┄	CX Basic pKa: ┄	CX LogP: ┄	CX LogD: ┄
Aromatic Rings: ┄	Heavy Atoms: ┄	QED Weighted: ┄	Np Likeness Score: ┄

References

1. Ren J, Gao Y, Shi W, Xu S, Wang Q, Zhao D, Kong L, Song W, Wang X, Zhang Y, He X, Wang Y, Tong S, Lu P, Li Y, Xu H, Zhang Y.. (2022) Design and synthesis of boron-containing ALK inhibitor with favorable in vivo efficacy., 75 [PMID:36332597] [10.1016/j.bmc.2022.117071]

Source

Source(1):

Scientific Literature