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(2S)-N-((2S)-4-amino-1,4-dioxo-1-((2S)-2-(1,2,3,4-tetrahydronaphthalene-1-carbonylcarbamoyl)pyrrolidin-1-yl)butan-2-yl)-5-oxopyrrolidine-2-carboxamide ID: ALA3913209
PubChem CID: 134143417
Max Phase: Preclinical
Molecular Formula: C25H31N5O6
Molecular Weight: 497.55
Molecule Type: Small molecule
This compound is available for customization.
Associated Items:
Names and Identifiers Canonical SMILES: NC(=O)C[C@H](NC(=O)[C@@H]1CCC(=O)N1)C(=O)N1CCC[C@H]1C(=O)NC(=O)C1CCCc2ccccc21
Standard InChI: InChI=1S/C25H31N5O6/c26-20(31)13-18(28-23(34)17-10-11-21(32)27-17)25(36)30-12-4-9-19(30)24(35)29-22(33)16-8-3-6-14-5-1-2-7-15(14)16/h1-2,5,7,16-19H,3-4,6,8-13H2,(H2,26,31)(H,27,32)(H,28,34)(H,29,33,35)/t16?,17-,18-,19-/m0/s1
Standard InChI Key: PELWBOXTPXXOKO-JGINJTNGSA-N
Molfile:
RDKit 2D
36 39 0 0 0 0 0 0 0 0999 V2000
18.4642 -10.0484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4846 -13.7166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.6909 -10.8411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.6708 -12.5626 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.9720 -12.1229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.2461 -12.5075 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
17.3547 -10.7911 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14.1836 -11.6937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.6398 -10.0170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7273 -14.9299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0776 -11.3586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.6960 -15.7502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3615 -11.8157 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.2148 -13.3321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8516 -11.6436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5687 -12.0424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.7889 -9.2916 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13.8985 -12.4677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1768 -10.6649 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15.7821 -8.2671 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.1208 -15.8052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3949 -16.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.7858 -13.2811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.1521 -14.9808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1741 -9.6403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.9135 -13.7717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.0742 -12.4365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0286 -14.4902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.0033 -11.2984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.4574 -14.5411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5817 -9.0649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9696 -10.4424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0599 -13.6657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5619 -11.0178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9764 -11.4670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5350 -11.1821 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
31 20 2 0
6 14 1 0
12 22 2 0
10 12 1 0
27 18 1 0
18 8 1 0
2 14 1 0
5 4 2 0
21 24 2 0
29 5 1 1
33 28 1 0
10 30 2 0
9 1 1 0
32 19 1 0
32 25 1 1
1 3 1 0
34 13 2 0
9 7 1 0
2 23 1 0
29 3 1 0
15 11 2 0
25 31 1 0
34 7 1 0
14 26 2 0
36 15 1 0
15 27 1 0
35 16 2 0
28 10 1 0
31 17 1 0
22 21 1 0
23 33 1 0
32 34 1 0
7 29 1 0
2 30 1 0
8 35 1 6
19 35 1 0
24 30 1 0
8 36 1 0
5 6 1 0
M END 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: 497.55Molecular Weight (Monoisotopic): 497.2274AlogP: -0.62#Rotatable Bonds: 7Polar Surface Area: 167.77Molecular Species: NEUTRALHBA: 6HBD: 4#RO5 Violations: ┄HBA (Lipinski): 11HBD (Lipinski): 5#RO5 Violations (Lipinski): 1CX Acidic pKa: 11.00CX Basic pKa: ┄CX LogP: -1.09CX LogD: -1.09Aromatic Rings: 1Heavy Atoms: 36QED Weighted: 0.37Np Likeness Score: -0.43
References 1. (2010) TRH-like peptide derivatives as inhibitors of the TRH-degrading ectoenzyme, 2. (2010) TRH-like peptide derivatives as inhibitors of the TRH-degrading ectoenzyme,