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1-(4-(2-((5-chloro-6-phenylfuro[2,3-d]pyrimidin-4-yl)amino)ethyl)phenyl)-3-(2-((dimethylamino)methyl)phenyl)urea ID: ALA4162506
Cas Number: 1192754-06-5
PubChem CID: 44250391
Max Phase: Preclinical
Molecular Formula: C30H29ClN6O2
Molecular Weight: 541.06
Molecule Type: Small molecule
This compound is available for customization.
Associated Items:
Names and Identifiers Canonical SMILES: CN(C)Cc1ccccc1NC(=O)Nc1ccc(CCNc2ncnc3oc(-c4ccccc4)c(Cl)c23)cc1
Standard InChI: InChI=1S/C30H29ClN6O2/c1-37(2)18-22-10-6-7-11-24(22)36-30(38)35-23-14-12-20(13-15-23)16-17-32-28-25-26(31)27(21-8-4-3-5-9-21)39-29(25)34-19-33-28/h3-15,19H,16-18H2,1-2H3,(H,32,33,34)(H2,35,36,38)
Standard InChI Key: QBILDGGGAQXGGW-UHFFFAOYSA-N
Molfile:
RDKit 2D
39 43 0 0 0 0 0 0 0 0999 V2000
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1.2110 -4.1329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8029 -4.8367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2091 -5.5435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0276 -5.5421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4321 -4.8377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2492 -4.8366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7329 -5.4937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7312 -4.1716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4776 -3.3947 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4.5087 -4.4230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5085 -5.2398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2146 -5.6466 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.9215 -5.2377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9178 -4.4178 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2111 -4.0147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2077 -3.1975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.9137 -2.7860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6231 -3.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3291 -2.7802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0362 -3.1868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7418 -2.7760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7389 -1.9580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0245 -1.5525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3219 -1.9656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4444 -1.5455 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.1543 -1.9503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8598 -1.5379 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.1587 -2.7675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.5697 -1.9426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5703 -2.7581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2794 -3.1627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9858 -2.7503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9787 -1.9289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2691 -1.5279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8638 -3.1687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8661 -3.9859 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.1596 -4.3965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5750 -4.3924 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 12 1 0
11 9 1 0
9 7 2 0
9 10 1 0
11 12 2 0
12 13 1 0
13 14 2 0
14 15 1 0
15 16 2 0
16 11 1 0
16 17 1 0
17 18 1 0
18 19 1 0
19 20 1 0
20 21 2 0
21 22 1 0
22 23 2 0
23 24 1 0
24 25 2 0
25 20 1 0
23 26 1 0
26 27 1 0
27 28 1 0
27 29 2 0
28 30 1 0
30 31 2 0
31 32 1 0
32 33 2 0
33 34 1 0
34 35 2 0
35 30 1 0
31 36 1 0
36 37 1 0
37 38 1 0
37 39 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: 541.06Molecular Weight (Monoisotopic): 540.2041AlogP: 6.90#Rotatable Bonds: 9Polar Surface Area: 95.32Molecular Species: NEUTRALHBA: 6HBD: 3#RO5 Violations: 2HBA (Lipinski): 8HBD (Lipinski): 3#RO5 Violations (Lipinski): 2CX Acidic pKa: 11.41CX Basic pKa: 8.10CX LogP: 5.91CX LogD: 5.14Aromatic Rings: 5Heavy Atoms: 39QED Weighted: 0.19Np Likeness Score: -1.26
References 1. Ke YY, Chang CP, Lin WH, Tsai CH, Chiu IC, Wang WP, Wang PC, Chen PY, Lin WH, Chang CF, Kuo PC, Song JS, Shih C, Hsieh HP, Chi YH.. (2018) Design and synthesis of BPR1K653 derivatives targeting the back pocket of Aurora kinases for selective isoform inhibition., 151 [PMID:29656197 ] [10.1016/j.ejmech.2018.03.064 ]