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(1s,4s)-4-(4-Fluorophenyl)-4-hydroxy-6'-(3-methyl-1H-pyrazol-4-yl)-1'H-spiro[cyclohexane-1,2'-thieno[3,2-d]pyrimidin]-4'(3'H)-one ID: ALA4213805
Max Phase: Preclinical
Molecular Formula: C21H21FN4O2S
Molecular Weight: 412.49
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: Cc1n[nH]cc1-c1cc2c(s1)C(=O)N[C@]1(CC[C@](O)(c3ccc(F)cc3)CC1)N2
Standard InChI: InChI=1S/C21H21FN4O2S/c1-12-15(11-23-26-12)17-10-16-18(29-17)19(27)25-21(24-16)8-6-20(28,7-9-21)13-2-4-14(22)5-3-13/h2-5,10-11,24,28H,6-9H2,1H3,(H,23,26)(H,25,27)/t20-,21+
Standard InChI Key: NCRZDERILSVITP-OYRHEFFESA-N
Molfile:
RDKit 2D
29 33 0 0 0 0 0 0 0 0999 V2000
27.4997 -27.5039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26.6784 -27.5039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.0911 -28.2157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.2628 -26.6784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.2586 -27.4997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.9645 -27.9096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.6831 -26.6855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.9728 -26.2670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.5565 -27.0829 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
25.2659 -25.8571 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
24.5565 -25.4402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.8513 -26.6784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.8513 -25.8526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.0657 -25.5986 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
22.5784 -26.2634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.0656 -26.9322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.5585 -24.6189 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.7572 -26.2668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.2727 -25.6057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.4914 -25.8582 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
20.4914 -26.6796 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21.2727 -26.9320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.5294 -27.7133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.6765 -28.9254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.0885 -29.6367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.9107 -29.6372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.3191 -28.9204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.9089 -28.2119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.3202 -30.3443 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
2 3 1 6
4 5 1 1
4 8 1 0
5 6 1 0
6 2 1 0
2 7 1 0
7 8 1 0
13 11 1 0
12 9 1 0
9 4 1 0
4 10 1 0
10 11 1 0
12 13 2 0
13 14 1 0
14 15 1 0
15 16 2 0
16 12 1 0
11 17 2 0
18 19 2 0
19 20 1 0
20 21 1 0
21 22 2 0
22 18 1 0
15 18 1 0
22 23 1 0
3 24 2 0
24 25 1 0
25 26 2 0
26 27 1 0
27 28 2 0
28 3 1 0
26 29 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
Calculated Properties Molecular Weight: 412.49Molecular Weight (Monoisotopic): 412.1369AlogP: 3.90#Rotatable Bonds: 2Polar Surface Area: 90.04Molecular Species: NEUTRALHBA: 5HBD: 4#RO5 Violations: ┄HBA (Lipinski): 6HBD (Lipinski): 4#RO5 Violations (Lipinski): ┄CX Acidic pKa: 13.84CX Basic pKa: 3.14CX LogP: 3.24CX LogD: 3.24Aromatic Rings: 3Heavy Atoms: 29QED Weighted: 0.51Np Likeness Score: -0.61
References 1. Kurasawa O, Oguro Y, Miyazaki T, Homma M, Mori K, Iwai K, Hara H, Skene R, Hoffman I, Ohashi A, Yoshida S, Ishikawa T, Cho N.. (2017) Identification of a new class of potent Cdc7 inhibitors designed by putative pharmacophore model: Synthesis and biological evaluation of 2,3-dihydrothieno[3,2-d]pyrimidin-4(1H)-ones., 25 (7): [PMID:28284870 ] [10.1016/j.bmc.2017.02.021 ]