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N-((2-(6-(4-(1H-indazol-3-yl)benzamido)hexylamino)-2-oxoethyl)(isobutyl)carbamoyl)-6-methoxy-2,3-dihydrobenzo[b][1,4]dioxine-2-carboxamide ID: ALA3393604
PubChem CID: 118725554
Max Phase: Preclinical
Molecular Formula: C37H44N6O7
Molecular Weight: 684.79
Molecule Type: Small molecule
This compound is available for customization.
Associated Items:
Names and Identifiers Canonical SMILES: COc1ccc2c(c1)OCC(C(=O)NC(=O)N(CC(=O)NCCCCCCNC(=O)c1ccc(-c3n[nH]c4ccccc34)cc1)CC(C)C)O2
Standard InChI: InChI=1S/C37H44N6O7/c1-24(2)21-43(37(47)40-36(46)32-23-49-31-20-27(48-3)16-17-30(31)50-32)22-33(44)38-18-8-4-5-9-19-39-35(45)26-14-12-25(13-15-26)34-28-10-6-7-11-29(28)41-42-34/h6-7,10-17,20,24,32H,4-5,8-9,18-19,21-23H2,1-3H3,(H,38,44)(H,39,45)(H,41,42)(H,40,46,47)
Standard InChI Key: MBZXMVKLFZXZRB-UHFFFAOYSA-N
Molfile:
RDKit 2D
50 54 0 0 0 0 0 0 0 0999 V2000
-1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6111 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6111 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.2964 -1.4973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5929 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5929 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2964 1.4973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9091 -1.5019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9072 -2.7019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8911 1.5017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8890 3.0026 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9314 0.9035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1872 3.7556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1850 5.2565 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.2274 3.1575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4832 6.0096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8855 6.0073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8850 7.5081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8460 8.1085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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7.7793 8.2635 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4408 8.1086 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7772 9.7643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0754 10.5174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0732 12.0182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3715 12.7713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3693 14.2721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6675 15.0252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6654 16.5260 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12.9636 17.2791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9615 18.7799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0039 16.6809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.2579 19.5345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2527 21.0345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9511 21.7800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6546 21.0255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6598 19.5255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9459 23.2807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1899 25.5468 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11.7422 24.1124 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13.6832 25.5601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1522 24.1406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6215 23.8196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6278 24.9584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1588 26.3780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6721 26.6933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5 1 2 0
1 2 1 0
2 3 2 0
3 4 1 0
4 6 2 0
5 6 1 0
5 10 1 0
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7 8 1 0
8 9 1 0
9 10 1 0
3 11 1 0
11 12 1 0
9 13 1 0
13 14 1 0
13 15 2 0
14 16 1 0
16 17 1 0
16 18 2 0
17 19 1 0
17 20 1 0
20 21 1 0
21 22 1 0
21 23 1 0
19 24 1 0
24 25 1 0
24 26 2 0
25 27 1 0
27 28 1 0
28 29 1 0
29 30 1 0
30 31 1 0
31 32 1 0
32 33 1 0
33 34 1 0
34 35 1 0
34 36 2 0
35 37 2 0
37 38 1 0
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42 46 1 0
45 43 1 0
43 44 1 0
44 42 2 0
39 42 1 0
45 46 2 0
46 47 1 0
47 48 2 0
48 49 1 0
49 50 2 0
50 45 1 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: 684.79Molecular Weight (Monoisotopic): 684.3271AlogP: 4.68#Rotatable Bonds: 15Polar Surface Area: 163.98Molecular Species: NEUTRALHBA: 8HBD: 4#RO5 Violations: 1HBA (Lipinski): 13HBD (Lipinski): 4#RO5 Violations (Lipinski): 2CX Acidic pKa: 10.46CX Basic pKa: 1.65CX LogP: 4.15CX LogD: 4.15Aromatic Rings: 4Heavy Atoms: 50QED Weighted: 0.13Np Likeness Score: -0.97
References 1. Koch P, Gehringer M, Laufer SA.. (2015) Inhibitors of c-Jun N-terminal kinases: an update., 58 (1): [PMID:25415535 ] [10.1021/jm501212r ]