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ID: ALA3891080
PubChem CID: 53375056
Max Phase: Preclinical
Molecular Formula: C21H23N5O5
Molecular Weight: 425.45
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1noc(C)c1Cn1cc(N2C(=O)N(Cc3cccc(O)c3)C(C)(CO)C2=O)cn1
Standard InChI: InChI=1S/C21H23N5O5/c1-13-18(14(2)31-23-13)11-24-10-16(8-22-24)26-19(29)21(3,12-27)25(20(26)30)9-15-5-4-6-17(28)7-15/h4-8,10,27-28H,9,11-12H2,1-3H3
Standard InChI Key: ZSXFQZVWZLKEEP-UHFFFAOYSA-N
Molfile:
RDKit 2D 31 34 0 0 0 0 0 0 0 0999 V2000 -0.1994 -10.8929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3780 -11.1183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0241 -12.4721 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5112 -12.2759 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7842 -10.8010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8641 -10.2777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4687 -10.1072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2695 -8.6197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8843 -8.0486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5287 -6.5913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9508 -6.4988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5359 -7.8671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3917 -8.8371 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8372 -5.2877 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3786 -3.8595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2409 -3.4780 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5951 -3.0039 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5973 -1.5031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3383 -1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8056 -3.8679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0341 -2.6899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8982 -4.8779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6521 -6.0524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3372 -5.2929 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0391 -6.2662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 2 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 9 1 0 11 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 23 25 2 0 25 19 1 0 17 26 1 0 26 27 1 0 26 28 1 0 28 29 1 0 26 30 1 0 30 14 1 0 30 31 2 0 M END
Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
---|
Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
Chirality: No | Availability: No | Prodrug: No |
Molecular Weight: 425.45 | Molecular Weight (Monoisotopic): 425.1699 | AlogP: 1.96 | #Rotatable Bonds: 6 |
Polar Surface Area: 124.93 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
#RO5 Violations: ┄ | HBA (Lipinski): 10 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
CX Acidic pKa: 9.41 | CX Basic pKa: 1.67 | CX LogP: 0.88 | CX LogD: 0.87 |
Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.58 | Np Likeness Score: -1.11 |
1. (2016) Identification of human T2R receptors that respond to bitter compounds that elicit the bitter taste in compositions, and the use thereof in assays to identify compounds that inhibit (block) bitter taste in compositions and use thereof, |
2. Fotsing JR, Darmohusodo V, Patron AP, Ching BW, Brady T, Arellano M, Chen Q, Davis TJ, Liu H, Servant G, Zhang L, Williams M, Saganich M, Ditschun T, Tachdjian C, Karanewsky DS.. (2020) Discovery and Development of S6821 and S7958 as Potent TAS2R8 Antagonists., 63 (9): [PMID:32330040] [10.1021/acs.jmedchem.0c00388] |
Source(2):