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US8575145, 130::US8575145, 99/100 ID: ALA3660090
PubChem CID: 58303673
Max Phase: Preclinical
Molecular Formula: C22H22FN5O
Molecular Weight: 391.45
Molecule Type: Small molecule
This compound is available for customization.
Associated Items:
Names and Identifiers Canonical SMILES: Cc1ccc2nnc(-c3ccc4cccc(OC5CCNCCC5F)c4n3)n2c1
Standard InChI: InChI=1S/C22H22FN5O/c1-14-5-8-20-26-27-22(28(20)13-14)17-7-6-15-3-2-4-19(21(15)25-17)29-18-10-12-24-11-9-16(18)23/h2-8,13,16,18,24H,9-12H2,1H3
Standard InChI Key: RMWWTXNOTVLFAD-UHFFFAOYSA-N
Molfile:
RDKit 2D
29 33 0 0 0 0 0 0 0 0999 V2000
6.2561 1.9946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8837 0.8539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8858 -0.2623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4202 -1.6882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9525 -1.9980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2013 -3.2954 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7345 -2.9814 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5987 -1.5004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8971 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8971 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6011 -3.0008 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9020 -3.7494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1529 -2.9084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5877 -3.3456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1405 -4.7400 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.3950 -6.0416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9125 -6.2703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8094 -5.2538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6961 -5.7016 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9504 -0.8818 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4160 0.5441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 7 1 0
7 8 2 0
8 9 1 0
9 10 2 0
10 11 1 0
11 12 2 0
12 13 1 0
13 14 2 0
14 15 1 0
15 16 2 0
16 17 1 0
17 18 1 0
18 19 1 0
19 20 1 0
20 21 1 0
21 22 1 0
22 23 1 0
23 24 1 0
24 18 1 0
24 25 1 0
16 26 1 0
26 12 1 0
26 27 2 0
27 9 1 0
8 28 1 0
28 5 1 0
28 29 1 0
29 2 2 0
M END Associated Targets(Human) Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: 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: 391.45Molecular Weight (Monoisotopic): 391.1808AlogP: 3.72#Rotatable Bonds: 3Polar Surface Area: 64.34Molecular Species: BASEHBA: 6HBD: 1#RO5 Violations: ┄HBA (Lipinski): 6HBD (Lipinski): 1#RO5 Violations (Lipinski): ┄CX Acidic pKa: ┄CX Basic pKa: 9.85CX LogP: 2.63CX LogD: 0.24Aromatic Rings: 4Heavy Atoms: 29QED Weighted: 0.58Np Likeness Score: -1.12
References 1. (2013) Triazolopyridine compounds as PIM kinase inhibitors,