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(Z)-3-(5-((2-cyclohexyl-5-imino-7-oxo-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6(7H)-ylidene)methyl)furan-2-yl)benzoic acid ID: ALA4092701
PubChem CID: 5501136
Max Phase: Preclinical
Molecular Formula: C23H20N4O4S
Molecular Weight: 448.50
Molecule Type: Small molecule
This compound is available for customization.
Associated Items:
Names and Identifiers Canonical SMILES: N=C1/C(=C/c2ccc(-c3cccc(C(=O)O)c3)o2)C(=O)N=C2SC(C3CCCCC3)=NN12
Standard InChI: InChI=1S/C23H20N4O4S/c24-19-17(12-16-9-10-18(31-16)14-7-4-8-15(11-14)22(29)30)20(28)25-23-27(19)26-21(32-23)13-5-2-1-3-6-13/h4,7-13,24H,1-3,5-6H2,(H,29,30)/b17-12-,24-19?
Standard InChI Key: GPCYKHCHVIFLKK-XKVLWOBQSA-N
Molfile:
RDKit 2D
32 36 0 0 0 0 0 0 0 0999 V2000
6.2399 -10.4906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9526 -10.0800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9526 -9.2549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2399 -8.8403 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.5314 -10.0800 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.5315 -9.2549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7465 -9.0011 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
4.2597 -9.6695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7464 -10.3377 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.6673 -10.4957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3830 -10.0821 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1327 -10.4220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.6870 -9.8085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2734 -9.0928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4661 -9.2624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5076 -9.8955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8371 -10.6506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6568 -10.7378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1453 -10.0697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8042 -9.3123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9854 -9.2286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9893 -11.4927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5055 -12.1601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.8097 -11.5800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6690 -8.8465 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2399 -11.3157 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4345 -9.6695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0287 -8.9557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2071 -8.9537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7887 -9.6671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2021 -10.3841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0299 -10.3877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6 4 2 0
5 1 1 0
1 2 1 0
2 3 1 0
3 4 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 2 0
9 5 1 0
2 10 2 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 2 0
14 15 1 0
15 11 2 0
13 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
22 23 2 0
22 24 1 0
3 25 2 0
1 26 2 0
8 27 1 0
27 28 1 0
27 32 1 0
28 29 1 0
29 30 1 0
30 31 1 0
31 32 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
Calculated Properties Molecular Weight: 448.50Molecular Weight (Monoisotopic): 448.1205AlogP: 4.84#Rotatable Bonds: 4Polar Surface Area: 119.32Molecular Species: ACIDHBA: 6HBD: 2#RO5 Violations: ┄HBA (Lipinski): 8HBD (Lipinski): 2#RO5 Violations (Lipinski): ┄CX Acidic pKa: 3.95CX Basic pKa: ┄CX LogP: 4.37CX LogD: 1.18Aromatic Rings: 2Heavy Atoms: 32QED Weighted: 0.65Np Likeness Score: -1.19
References 1. Iwatani-Yoshihara M, Ito M, Klein MG, Yamamoto T, Yonemori K, Tanaka T, Miwa M, Morishita D, Endo S, Tjhen R, Qin L, Nakanishi A, Maezaki H, Kawamoto T.. (2017) Discovery of Allosteric Inhibitors Targeting the Spliceosomal RNA Helicase Brr2., 60 (13): [PMID:28586220 ] [10.1021/acs.jmedchem.7b00461 ] 2. Iwatani-Yoshihara, Misa M and 13 more authors. 2017-07-13 Discovery of Allosteric Inhibitors Targeting the Spliceosomal RNA Helicase Brr2. [PMID:28586220 ]