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7-(6-methyl-3-((4-methylpyridin-2-yl)methoxy)pyridin-2-yl)-2,3,4,5-tetrahydro-1H-benzo[d]azepine ID: ALA4291945
PubChem CID: 70665321
Max Phase: Preclinical
Molecular Formula: C23H25N3O
Molecular Weight: 359.47
Molecule Type: Small molecule
This compound is available for customization.
Associated Items:
Names and Identifiers Canonical SMILES: Cc1ccnc(COc2ccc(C)nc2-c2ccc3c(c2)CCNCC3)c1
Standard InChI: InChI=1S/C23H25N3O/c1-16-7-12-25-21(13-16)15-27-22-6-3-17(2)26-23(22)20-5-4-18-8-10-24-11-9-19(18)14-20/h3-7,12-14,24H,8-11,15H2,1-2H3
Standard InChI Key: KUVJIFPAOJEBMN-UHFFFAOYSA-N
Molfile:
RDKit 2D
27 30 0 0 0 0 0 0 0 0999 V2000
26.7430 -27.2562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.7419 -28.0757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.4499 -28.4847 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
28.1596 -28.0752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.1568 -27.2526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.4481 -26.8473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.8679 -28.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.5750 -28.0730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
30.2834 -28.4805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.2800 -29.2961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.9875 -29.7036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.6956 -29.2938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.6917 -28.4724 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
30.9836 -28.0687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.9752 -27.2537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.6818 -26.8410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.2584 -26.0377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.2670 -26.8527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.4045 -29.7003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.6743 -26.0234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.9666 -25.6216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.8359 -24.8126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.4342 -25.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.3825 -24.2064 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.6671 -24.9316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.1970 -24.2616 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
27.4457 -26.0301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 1 1 0
4 7 1 0
7 8 1 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 9 1 0
15 16 2 0
16 20 1 0
21 17 1 0
17 18 2 0
18 15 1 0
14 15 1 0
12 19 1 0
20 21 2 0
21 22 1 0
20 23 1 0
22 24 1 0
23 25 1 0
24 26 1 0
25 26 1 0
6 27 1 0
M END Associated Targets(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: 359.47Molecular Weight (Monoisotopic): 359.1998AlogP: 4.03#Rotatable Bonds: 4Polar Surface Area: 47.04Molecular Species: BASEHBA: 4HBD: 1#RO5 Violations: ┄HBA (Lipinski): 4HBD (Lipinski): 1#RO5 Violations (Lipinski): ┄CX Acidic pKa: ┄CX Basic pKa: 9.98CX LogP: 3.75CX LogD: 1.26Aromatic Rings: 3Heavy Atoms: 27QED Weighted: 0.76Np Likeness Score: -0.82
References 1. Barker MD, Liddle J, Atkinson FL, Wilson DM, Dickson MC, Ramirez-Molina C, Lewis H, Davis RP, Somers DO, Neu M, Jones E, Watson R.. (2018) Discovery of potent and selective Spleen Tyrosine Kinase inhibitors for the topical treatment of inflammatory skin disease., 28 (21): [PMID:30249354 ] [10.1016/j.bmcl.2018.09.022 ]