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4-[4-(1H-Imidazol-1-yl)butoxy]-3-methoxy-N-[4-methyl-3-[[4-(pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]benzamide ID: ALA4282448
PubChem CID: 145980436
Max Phase: Preclinical
Molecular Formula: C31H31N7O3
Molecular Weight: 549.64
Molecule Type: Small molecule
This compound is available for customization.
Associated Items:
Names and Identifiers Canonical SMILES: COc1cc(C(=O)Nc2ccc(C)c(Nc3nccc(-c4cccnc4)n3)c2)ccc1OCCCCn1ccnc1
Standard InChI: InChI=1S/C31H31N7O3/c1-22-7-9-25(19-27(22)37-31-34-13-11-26(36-31)24-6-5-12-32-20-24)35-30(39)23-8-10-28(29(18-23)40-2)41-17-4-3-15-38-16-14-33-21-38/h5-14,16,18-21H,3-4,15,17H2,1-2H3,(H,35,39)(H,34,36,37)
Standard InChI Key: QIPBRWXQEMBQCO-UHFFFAOYSA-N
Molfile:
RDKit 2D
41 45 0 0 0 0 0 0 0 0999 V2000
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39.0623 -27.5069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39.7787 -27.0936 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
39.7758 -26.2630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39.0605 -25.8538 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
39.0640 -28.3297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38.3477 -28.7414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38.3472 -29.5657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39.0621 -29.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
39.7791 -29.5624 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
39.7760 -28.7396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40.4888 -25.8479 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
41.2047 -26.2577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41.2045 -27.0802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41.9197 -27.4900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42.6336 -27.0748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42.6278 -26.2455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41.9120 -25.8395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41.9224 -28.3150 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
41.9047 -25.0146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42.6382 -28.7251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42.6409 -29.5501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
43.3514 -28.3103 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
41.9260 -29.9637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41.9284 -30.7879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42.6447 -31.1989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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43.3543 -29.9568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42.6485 -32.0239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
43.3649 -32.4331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44.0774 -32.0174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44.7938 -32.4266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
45.5064 -32.0107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
46.2227 -32.4200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
46.3161 -33.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47.1239 -33.4053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
47.5331 -32.6889 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
46.9781 -32.0785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
44.0774 -31.1873 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
44.7891 -30.7699 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
7 8 2 0
8 9 1 0
9 10 2 0
10 11 1 0
11 12 2 0
12 7 1 0
3 7 1 0
5 13 1 0
13 14 1 0
14 15 2 0
15 16 1 0
16 17 2 0
17 18 1 0
18 19 2 0
19 14 1 0
16 20 1 0
19 21 1 0
20 22 1 0
22 23 1 0
22 24 2 0
23 25 2 0
25 26 1 0
26 27 2 0
27 28 1 0
28 29 2 0
29 23 1 0
27 30 1 0
30 31 1 0
31 32 1 0
32 33 1 0
33 34 1 0
34 35 1 0
35 36 1 0
36 37 2 0
37 38 1 0
38 39 2 0
39 35 1 0
28 40 1 0
40 41 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: 549.64Molecular Weight (Monoisotopic): 549.2488AlogP: 5.91#Rotatable Bonds: 12Polar Surface Area: 116.08Molecular Species: NEUTRALHBA: 9HBD: 2#RO5 Violations: 2HBA (Lipinski): 10HBD (Lipinski): 2#RO5 Violations (Lipinski): 2CX Acidic pKa: 12.69CX Basic pKa: 6.53CX LogP: 4.76CX LogD: 4.72Aromatic Rings: 5Heavy Atoms: 41QED Weighted: 0.18Np Likeness Score: -1.65
References 1. Sorrenti V, Pittalà V, Romeo G, Amata E, Dichiara M, Marrazzo A, Turnaturi R, Prezzavento O, Barbagallo I, Vanella L, Rescifina A, Floresta G, Tibullo D, Di Raimondo F, Intagliata S, Salerno L.. (2018) Targeting heme Oxygenase-1 with hybrid compounds to overcome Imatinib resistance in chronic myeloid leukemia cell lines., 158 [PMID:30261468 ] [10.1016/j.ejmech.2018.09.048 ]