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N-(2-((5-((2,6-dichloro-3,5-dimethoxybenzyl)oxy)pyrimidin-2-yl)amino)-3-methylphenyl)oxirane-2-carboxamide ID: ALA4740775
PubChem CID: 162645220
Max Phase: Preclinical
Molecular Formula: C23H22Cl2N4O5
Molecular Weight: 505.36
Molecule Type: Unknown
Associated Items:
Names and Identifiers Canonical SMILES: COc1cc(OC)c(Cl)c(COc2cnc(Nc3c(C)cccc3NC(=O)C3CO3)nc2)c1Cl
Standard InChI: InChI=1S/C23H22Cl2N4O5/c1-12-5-4-6-15(28-22(30)18-11-34-18)21(12)29-23-26-8-13(9-27-23)33-10-14-19(24)16(31-2)7-17(32-3)20(14)25/h4-9,18H,10-11H2,1-3H3,(H,28,30)(H,26,27,29)
Standard InChI Key: ZPFOOLKMDLORHG-UHFFFAOYSA-N
Molfile:
RDKit 2D
34 37 0 0 0 0 0 0 0 0999 V2000
3.9778 -21.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9766 -22.0192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6914 -22.4320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4078 -22.0187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4050 -21.1881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6896 -20.7790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6872 -19.9540 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4004 -19.5394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1140 -19.9521 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.8268 -19.5382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8247 -18.7124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1040 -18.3022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3942 -18.7184 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.5374 -18.2967 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2537 -18.7062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9663 -18.2906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6798 -18.7011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3920 -18.2862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3889 -17.4604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6676 -17.0511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9584 -17.4684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1080 -18.6960 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.6611 -16.2261 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.3724 -15.8080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8210 -18.2808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6820 -19.5262 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
8.2403 -17.0623 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
6.1180 -20.7730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2632 -20.7794 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5488 -21.1921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8343 -20.7798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5490 -22.0172 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4216 -20.0665 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0093 -20.7811 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
6 7 1 0
7 8 1 0
8 9 2 0
9 10 1 0
10 11 2 0
11 12 1 0
12 13 2 0
13 8 1 0
11 14 1 0
14 15 1 0
15 16 1 0
16 17 2 0
17 18 1 0
18 19 2 0
19 20 1 0
20 21 2 0
21 16 1 0
18 22 1 0
20 23 1 0
23 24 1 0
22 25 1 0
17 26 1 0
21 27 1 0
5 28 1 0
1 29 1 0
29 30 1 0
30 31 1 0
30 32 2 0
33 31 1 0
34 33 1 0
31 34 1 0
M END Associated Targets(Human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: UnknownTopical: 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: 505.36Molecular Weight (Monoisotopic): 504.0967AlogP: 4.77#Rotatable Bonds: 9Polar Surface Area: 107.13Molecular Species: NEUTRALHBA: 8HBD: 2#RO5 Violations: 1HBA (Lipinski): 9HBD (Lipinski): 2#RO5 Violations (Lipinski): 1CX Acidic pKa: 12.15CX Basic pKa: 1.76CX LogP: 4.25CX LogD: 4.25Aromatic Rings: 3Heavy Atoms: 34QED Weighted: 0.40Np Likeness Score: -0.78
References 1. Deng W,Chen X,Jiang K,Song X,Huang M,Tu ZC,Zhang Z,Lin X,Ortega R,Patterson AV,Smaill JB,Ding K,Chen S,Chen Y,Lu X. (2021) Investigation of Covalent Warheads in the Design of 2-Aminopyrimidine-based FGFR4 Inhibitors., 12 (4.0): [PMID:33859803 ] [10.1021/acsmedchemlett.1c00052 ]