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3-((benzyl(4-chlorobenzyl)amino)(1-cyclopentyl-1H-tetrazol-5-yl)methyl)-6-methylquinolin-2(1H)-one ID: ALA2159940
PubChem CID: 3149935
Max Phase: Preclinical
Molecular Formula: C31H31ClN6O
Molecular Weight: 539.08
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: Cc1ccc2[nH]c(=O)c(C(c3nnnn3C3CCCC3)N(Cc3ccccc3)Cc3ccc(Cl)cc3)cc2c1
Standard InChI: InChI=1S/C31H31ClN6O/c1-21-11-16-28-24(17-21)18-27(31(39)33-28)29(30-34-35-36-38(30)26-9-5-6-10-26)37(19-22-7-3-2-4-8-22)20-23-12-14-25(32)15-13-23/h2-4,7-8,11-18,26,29H,5-6,9-10,19-20H2,1H3,(H,33,39)
Standard InChI Key: LGJADEQXWGFEMC-UHFFFAOYSA-N
Molfile:
RDKit 2D
39 44 0 0 0 0 0 0 0 0999 V2000
1.8485 -7.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8474 -8.5065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5622 -8.9194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5604 -7.2664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2758 -7.6755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2765 -8.5024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9918 -8.9133 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7069 -8.4986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7021 -7.6686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9862 -7.2614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4229 -8.9083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1340 -7.2668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4140 -7.2518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1310 -7.6599 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4090 -6.4268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0717 -5.9368 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.8120 -5.1537 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9869 -5.1587 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7356 -5.9459 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9103 -5.9264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4414 -5.2475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6509 -5.4837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6312 -6.3085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4095 -6.5820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1360 -8.4849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8530 -8.8930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8430 -7.2431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8564 -9.7178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5725 -10.1258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2854 -9.7089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2777 -8.8797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5610 -8.4754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0029 -10.1161 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
7.0542 -6.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8555 -6.2262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0668 -5.4257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4780 -4.8412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6750 -5.0627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4675 -5.8629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4 1 1 0
5 6 1 0
16 17 1 0
17 18 2 0
18 19 1 0
19 15 1 0
20 21 1 0
6 7 1 0
7 8 1 0
21 22 1 0
22 23 1 0
23 24 1 0
24 20 1 0
19 20 1 0
8 9 1 0
14 25 1 0
1 2 2 0
25 26 1 0
9 10 2 0
14 27 1 0
10 5 1 0
26 28 2 0
28 29 1 0
8 11 2 0
29 30 2 0
2 3 1 0
30 31 1 0
1 12 1 0
31 32 2 0
32 26 1 0
3 6 2 0
30 33 1 0
27 34 1 0
9 13 1 0
34 35 2 0
13 14 1 0
35 36 1 0
5 4 2 0
36 37 2 0
13 15 1 0
37 38 1 0
15 16 2 0
38 39 2 0
39 34 1 0
M END Associated Targets(Human) Associated Targets(non-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: 539.08Molecular Weight (Monoisotopic): 538.2248AlogP: 6.38#Rotatable Bonds: 8Polar Surface Area: 79.70Molecular Species: NEUTRALHBA: 6HBD: 1#RO5 Violations: 2HBA (Lipinski): 7HBD (Lipinski): 1#RO5 Violations (Lipinski): 2CX Acidic pKa: 13.76CX Basic pKa: 5.33CX LogP: 6.73CX LogD: 6.73Aromatic Rings: 5Heavy Atoms: 39QED Weighted: 0.25Np Likeness Score: -1.56
References 1. Stanford SM, Krishnamurthy D, Falk MD, Messina R, Debnath B, Li S, Liu T, Kazemi R, Dahl R, He Y, Yu X, Chan AC, Zhang ZY, Barrios AM, Woods VL, Neamati N, Bottini N.. (2011) Discovery of a novel series of inhibitors of lymphoid tyrosine phosphatase with activity in human T cells., 54 (6): [PMID:21341673 ] [10.1021/jm101202j ]