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N-((3-(3-carbamothioylphenyl)-1-(1-(propylsulfonyl)piperidin-4-yl)-1H-indol-6-yl)methyl)-2-(1-propyl-1H-imidazol-5-yl)acetamide ID: ALA4546211
PubChem CID: 132137186
Max Phase: Preclinical
Molecular Formula: C32H40N6O3S2
Molecular Weight: 620.85
Molecule Type: Unknown
This compound is available for customization.
Associated Items:
Names and Identifiers Canonical SMILES: CCCn1cncc1CC(=O)NCc1ccc2c(-c3cccc(C(N)=S)c3)cn(C3CCN(S(=O)(=O)CCC)CC3)c2c1
Standard InChI: InChI=1S/C32H40N6O3S2/c1-3-12-36-22-34-20-27(36)18-31(39)35-19-23-8-9-28-29(24-6-5-7-25(17-24)32(33)42)21-38(30(28)16-23)26-10-13-37(14-11-26)43(40,41)15-4-2/h5-9,16-17,20-22,26H,3-4,10-15,18-19H2,1-2H3,(H2,33,42)(H,35,39)
Standard InChI Key: CFKFJPNGFLYJPV-UHFFFAOYSA-N
Molfile:
RDKit 2D
43 47 0 0 0 0 0 0 0 0999 V2000
18.0957 -8.0777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8481 -9.6660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.1423 -9.2574 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
12.1413 -10.0729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.6473 -3.3306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6792 -4.1460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4079 -4.5302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0969 -4.0919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4490 -5.3516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7818 -5.8363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0465 -6.6053 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15.1122 -5.8284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8607 -6.6061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4085 -7.2086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9072 -5.6577 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4566 -6.2611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2017 -7.0350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7491 -7.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5717 -7.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3442 -2.8888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0575 -3.2711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7432 -2.8447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4639 -3.2299 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15.7164 -2.0279 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
12.7602 -7.1884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2858 -7.8494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6206 -8.5952 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13.4347 -8.6760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9141 -8.0110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3301 -9.1767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.5483 -7.4710 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
17.8440 -8.8552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.8949 -7.9070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.3914 -9.4619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.2249 -10.2613 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
18.9331 -10.6692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.5398 -10.1217 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19.2066 -9.3756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9935 -8.4321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1803 -8.3513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.4792 -10.5956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3959 -11.4085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6502 -11.7428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3 2 2 0
4 3 2 0
5 6 2 0
6 7 1 0
7 8 2 0
8 21 1 0
20 5 1 0
7 9 1 0
9 10 2 0
10 11 1 0
11 13 1 0
12 9 1 0
12 13 2 0
13 14 1 0
14 17 2 0
16 15 2 0
15 12 1 0
16 17 1 0
17 18 1 0
11 19 1 0
20 21 2 0
21 22 1 0
22 23 1 0
22 24 2 0
19 25 1 0
19 29 1 0
25 26 1 0
26 27 1 0
27 28 1 0
28 29 1 0
27 3 1 0
3 30 1 0
18 31 1 0
31 1 1 0
1 32 1 0
1 33 2 0
32 34 1 0
34 35 1 0
35 36 1 0
36 37 2 0
37 38 1 0
38 34 2 0
30 39 1 0
39 40 1 0
35 41 1 0
41 42 1 0
42 43 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: 620.85Molecular Weight (Monoisotopic): 620.2603AlogP: 4.78#Rotatable Bonds: 12Polar Surface Area: 115.25Molecular Species: NEUTRALHBA: 7HBD: 2#RO5 Violations: 1HBA (Lipinski): 9HBD (Lipinski): 3#RO5 Violations (Lipinski): 1CX Acidic pKa: 12.69CX Basic pKa: 6.25CX LogP: 3.15CX LogD: 3.13Aromatic Rings: 4Heavy Atoms: 43QED Weighted: 0.22Np Likeness Score: -1.42
References 1. (2017) Ash1l inhibitors and methods of treatment therewith,