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5-(4-(benzofuran-5-yl)phenyl)-6-(((R)-1-((S)-tetrahydrofuran-2-carbonyl)pyrrolidin-3-yl)methyl)-4,6-diazaspiro[2.4]hept-4-en-7-one ID: ALA4129242
PubChem CID: 145962440
Max Phase: Preclinical
Molecular Formula: C29H29N3O4
Molecular Weight: 483.57
Molecule Type: Small molecule
This compound is available for customization.
Associated Items:
Names and Identifiers Canonical SMILES: O=C([C@@H]1CCCO1)N1CC[C@@H](CN2C(=O)C3(CC3)N=C2c2ccc(-c3ccc4occc4c3)cc2)C1
Standard InChI: InChI=1S/C29H29N3O4/c33-27(25-2-1-14-35-25)31-13-9-19(17-31)18-32-26(30-29(11-12-29)28(32)34)21-5-3-20(4-6-21)22-7-8-24-23(16-22)10-15-36-24/h3-8,10,15-16,19,25H,1-2,9,11-14,17-18H2/t19-,25+/m1/s1
Standard InChI Key: MEWTUBNSHKJRBP-CLOONOSVSA-N
Molfile:
RDKit 2D
36 42 0 0 0 0 0 0 0 0999 V2000
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1.8624 -5.0788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0329 -5.0742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6229 -4.6513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2088 -3.9324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3805 -3.9345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9652 -4.6549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3884 -5.3704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2153 -5.3647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1361 -4.6584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6457 -3.9918 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8622 -4.2501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6514 -5.3306 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9012 -3.2019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7115 -3.0267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3298 -3.5718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0423 -3.1561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8672 -2.3458 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0422 -2.2634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4205 -1.7259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1619 -0.9384 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1896 -3.7626 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4464 -4.6477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8576 -5.3601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6804 -5.3568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8490 -3.9342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6704 -3.9273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0919 -4.6362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8963 -4.4545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9720 -3.6332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2144 -3.3076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2252 -1.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5635 -2.6441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3836 -2.5548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5522 -1.7472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8363 -1.3375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
1 3 1 0
4 5 2 0
5 6 1 0
6 7 2 0
7 8 1 0
8 9 2 0
9 4 1 0
7 10 1 0
10 11 1 0
11 12 1 0
12 2 1 0
2 13 1 0
13 10 2 0
11 14 1 0
15 14 1 1
15 16 1 0
16 17 1 0
17 18 1 0
18 19 1 0
19 15 1 0
18 20 1 0
20 21 2 0
12 22 2 0
4 23 1 0
23 24 2 0
24 25 1 0
25 28 2 0
27 26 2 0
26 23 1 0
27 28 1 0
28 29 1 0
29 30 1 0
30 31 2 0
31 27 1 0
32 33 1 0
33 34 1 0
34 35 1 0
35 36 1 0
36 32 1 0
32 20 1 1
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
Mechanisms of Action Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References
Calculated Properties Molecular Weight: 483.57Molecular Weight (Monoisotopic): 483.2158AlogP: 4.25#Rotatable Bonds: 5Polar Surface Area: 75.35Molecular Species: NEUTRALHBA: 5HBD: ┄#RO5 Violations: ┄HBA (Lipinski): 7HBD (Lipinski): ┄#RO5 Violations (Lipinski): ┄CX Acidic pKa: ┄CX Basic pKa: 3.30CX LogP: 3.23CX LogD: 3.23Aromatic Rings: 3Heavy Atoms: 36QED Weighted: 0.54Np Likeness Score: -0.44
References 1. Lu T, Schubert C, Cummings MD, Bignan G, Connolly PJ, Smans K, Ludovici D, Parker MH, Meyer C, Rocaboy C, Alexander R, Grasberger B, De Breucker S, Esser N, Fraiponts E, Gilissen R, Janssens B, Peeters D, Van Nuffel L, Vermeulen P, Bischoff J, Meerpoel L.. (2018) Design and synthesis of a series of bioavailable fatty acid synthase (FASN) KR domain inhibitors for cancer therapy., 28 (12): [PMID:29779975 ] [10.1016/j.bmcl.2018.05.014 ]