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1-(1-methyl-1H-pyrazol-3-yl)-3-(4-(4-(5-((4-(methylsulfonyl)piperazin-1-yl)methyl)thiophen-2-yl)-6-morpholino-1,3,5-triazin-2-yl)phenyl)urea ID: ALA5273431
Max Phase: Preclinical
Molecular Formula: C28H34N10O4S2
Molecular Weight: 638.78
This compound is available for customization.
Associated Items:
Names and Identifiers Canonical SMILES: Cn1ccc(NC(=O)Nc2ccc(-c3nc(-c4ccc(CN5CCN(S(C)(=O)=O)CC5)s4)nc(N4CCOCC4)n3)cc2)n1
Standard InChI: InChI=1S/C28H34N10O4S2/c1-35-10-9-24(34-35)30-28(39)29-21-5-3-20(4-6-21)25-31-26(33-27(32-25)37-15-17-42-18-16-37)23-8-7-22(43-23)19-36-11-13-38(14-12-36)44(2,40)41/h3-10H,11-19H2,1-2H3,(H2,29,30,34,39)
Standard InChI Key: CFZSBYXRCFGDLU-UHFFFAOYSA-N
Molfile:
RDKit 2D
44 49 0 0 0 0 0 0 0 0999 V2000
-0.1395 0.8007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8534 0.3873 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8534 -0.4433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1395 -0.8567 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5785 -0.4433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5785 0.3873 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2925 -0.8526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0065 -0.4392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7164 -0.8484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7247 -1.6793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0107 -2.0925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2925 -1.6834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4392 -2.0920 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1538 -1.6793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8683 -2.0920 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.5829 -1.6793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3363 -2.0148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8882 -1.4019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4759 -0.6877 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6691 -0.8592 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1538 -0.8543 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5680 -0.8559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6542 -1.6761 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.4609 -1.8476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8732 -1.1334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3214 -0.5204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8734 -2.5621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6986 -2.5621 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1111 -3.2767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9362 -3.2767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3487 -2.5621 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.9362 -1.8476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1111 -1.8476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1739 -2.5621 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-6.5864 -3.2767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1739 -1.7355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8884 -2.1480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1395 1.6274 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5744 2.0407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5744 2.8633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1395 3.2767 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8576 2.8633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8576 2.0366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8884 0.0267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
3 2 2 0
4 3 1 0
5 4 2 0
6 5 1 0
1 6 2 0
5 7 1 0
7 8 1 0
8 9 2 0
9 10 1 0
10 11 2 0
11 12 1 0
12 7 2 0
10 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
17 16 1 0
18 17 2 0
19 18 1 0
20 19 1 0
20 16 2 0
14 21 2 0
3 22 1 0
22 23 1 0
23 24 1 0
24 25 2 0
25 26 1 0
26 22 2 0
24 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
28 33 1 0
31 34 1 0
34 35 1 0
34 36 2 0
34 37 2 0
1 38 1 0
38 39 1 0
39 40 1 0
40 41 1 0
41 42 1 0
42 43 1 0
43 38 1 0
19 44 1 0
M END Associated Targets(Human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Topical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Calculated Properties Molecular Weight: 638.78Molecular Weight (Monoisotopic): 638.2206AlogP: 2.56#Rotatable Bonds: 8Polar Surface Area: 150.71Molecular Species: NEUTRALHBA: 12HBD: 2#RO5 Violations: 2HBA (Lipinski): 14HBD (Lipinski): 2#RO5 Violations (Lipinski): 2CX Acidic pKa: 10.44CX Basic pKa: 5.89CX LogP: 3.92CX LogD: 3.90Aromatic Rings: 4Heavy Atoms: 44QED Weighted: 0.29Np Likeness Score: -2.27
References 1. Xu S, Luo L, Sun X, Yang Y, Guo Q, Jiang Z, Wu Y.. (2023) Design, synthesis and antitumor activity of novel thiophene- triazine derivatives bearing arylurea unit as potent PI3K/mTOR inhibitorss., 78 [PMID:36599263 ] [10.1016/j.bmc.2022.117133 ]