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rac-2-(6-(4-(azetidine-1-carbonyl)phenyl)benzo[d]thiazol-2-yl)-2-cyano-N-(2-(cyclopropylamino)-2-oxoethyl)acetamide ID: ALA4557646
PubChem CID: 138609501
Max Phase: Preclinical
Molecular Formula: C25H23N5O3S
Molecular Weight: 473.56
Molecule Type: Unknown
This compound is available for customization.
Associated Items:
Names and Identifiers Canonical SMILES: N#CC(C(=O)NCC(=O)NC1CC1)c1nc2ccc(-c3ccc(C(=O)N4CCC4)cc3)cc2s1
Standard InChI: InChI=1S/C25H23N5O3S/c26-13-19(23(32)27-14-22(31)28-18-7-8-18)24-29-20-9-6-17(12-21(20)34-24)15-2-4-16(5-3-15)25(33)30-10-1-11-30/h2-6,9,12,18-19H,1,7-8,10-11,14H2,(H,27,32)(H,28,31)
Standard InChI Key: LHMQMIXMDAADEW-UHFFFAOYSA-N
Molfile:
RDKit 2D
34 38 0 0 0 0 0 0 0 0999 V2000
6.6452 -27.1991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2239 -27.9111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6299 -28.6299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4681 -27.2051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8765 -27.9210 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4607 -28.6353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0117 -29.2514 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
8.7679 -28.9179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6842 -28.0957 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9.4810 -29.3328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4782 -30.1578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1969 -28.9227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9099 -29.3376 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.1997 -28.0977 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4764 -30.9827 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11.6258 -28.9276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3389 -29.3425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0548 -28.9325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.3361 -30.1675 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13.0491 -30.5824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4602 -31.2938 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8751 -30.5807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4004 -27.9048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9958 -27.1845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1715 -27.1758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7511 -27.8867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1607 -28.6077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9835 -28.6129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9260 -27.8795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5198 -27.1614 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5073 -28.5904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7428 -26.3702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9479 -26.1497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7274 -26.9447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 6 2 0
5 4 2 0
4 1 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 2 0
9 5 1 0
8 10 1 0
10 11 1 0
10 12 1 0
12 13 1 0
12 14 2 0
11 15 3 0
13 16 1 0
16 17 1 0
17 18 2 0
17 19 1 0
19 20 1 0
21 20 1 0
22 21 1 0
20 22 1 0
23 24 2 0
24 25 1 0
25 26 2 0
26 27 1 0
27 28 2 0
28 23 1 0
2 23 1 0
26 29 1 0
29 30 1 0
29 31 2 0
30 32 1 0
32 33 1 0
33 34 1 0
34 30 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
Calculated Properties Molecular Weight: 473.56Molecular Weight (Monoisotopic): 473.1522AlogP: 2.81#Rotatable Bonds: 7Polar Surface Area: 115.19Molecular Species: NEUTRALHBA: 6HBD: 2#RO5 Violations: ┄HBA (Lipinski): 8HBD (Lipinski): 2#RO5 Violations (Lipinski): ┄CX Acidic pKa: 9.28CX Basic pKa: ┄CX LogP: 1.53CX LogD: 1.53Aromatic Rings: 3Heavy Atoms: 34QED Weighted: 0.55Np Likeness Score: -1.85
References 1. Meng W, Adam LP, Behnia K, Zhao L, Yang R, Kopcho LM, Locke GA, Taylor DS, Yin X, Wexler RR, Finlay H.. (2019) Benzothiazole-based compounds as potent endothelial lipase inhibitors., 29 (20): [PMID:31519373 ] [10.1016/j.bmcl.2019.126673 ]