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(S)-2-(4-chloro-2-(trifluoromethyl)phenyl)-N-(2-(2-cyano-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl)thiazole-4-carboxamide ID: ALA4762435
PubChem CID: 155754599
Max Phase: Preclinical
Molecular Formula: C18H12ClF5N4O2S
Molecular Weight: 478.83
Molecule Type: Unknown
This compound is available for customization.
Associated Items:
Names and Identifiers Canonical SMILES: N#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1csc(-c2ccc(Cl)cc2C(F)(F)F)n1
Standard InChI: InChI=1S/C18H12ClF5N4O2S/c19-9-1-2-11(12(3-9)18(22,23)24)16-27-13(7-31-16)15(30)26-6-14(29)28-8-17(20,21)4-10(28)5-25/h1-3,7,10H,4,6,8H2,(H,26,30)/t10-/m0/s1
Standard InChI Key: OXVITDRTBPKXQR-JTQLQIEISA-N
Molfile:
RDKit 2D
31 33 0 0 0 0 0 0 0 0999 V2000
40.7579 -20.0274 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
41.1450 -20.7475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41.5751 -20.0522 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
40.4005 -22.7206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40.8316 -22.0263 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
41.6440 -21.9706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
41.8395 -21.1771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40.5208 -21.2731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42.1698 -22.5962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
42.6956 -23.2200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
39.5837 -22.6943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
40.7862 -23.4410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
39.1527 -23.3886 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
38.3359 -23.3624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37.9048 -24.0566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37.9502 -22.6419 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
37.0904 -24.1193 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
36.8950 -24.9128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37.5893 -25.3439 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
38.2137 -24.8168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36.1420 -25.2221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35.4966 -24.7191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.7404 -25.0267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.6283 -25.8371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35.2787 -26.3389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36.0324 -26.0285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35.6089 -23.9096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36.3660 -23.6021 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
34.9640 -23.4077 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
35.8161 -23.1166 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
33.8719 -26.1463 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 2 1 0
2 8 1 0
8 5 1 0
6 9 1 1
9 10 3 0
4 11 1 0
4 12 2 0
11 13 1 0
13 14 1 0
14 15 1 0
14 16 2 0
15 17 1 0
17 18 2 0
18 19 1 0
19 20 1 0
20 15 2 0
21 22 2 0
22 23 1 0
23 24 2 0
24 25 1 0
25 26 2 0
26 21 1 0
18 21 1 0
22 27 1 0
27 28 1 0
27 29 1 0
27 30 1 0
24 31 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: 478.83Molecular Weight (Monoisotopic): 478.0290AlogP: 3.97#Rotatable Bonds: 4Polar Surface Area: 86.09Molecular Species: NEUTRALHBA: 5HBD: 1#RO5 Violations: ┄HBA (Lipinski): 6HBD (Lipinski): 1#RO5 Violations (Lipinski): ┄CX Acidic pKa: ┄CX Basic pKa: ┄CX LogP: 3.26CX LogD: 3.26Aromatic Rings: 2Heavy Atoms: 31QED Weighted: 0.67Np Likeness Score: -1.45
References 1. Jung HJ,Nam EH,Park JY,Ghosh P,Kim IS. (2021) Identification of BR102910 as a selective fibroblast activation protein (FAP) inhibitor., 37 [PMID:33571650 ] [10.1016/j.bmcl.2021.127846 ]