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(R)-3-((5-(3-(Benzo[b]thiophen-6-yl)-4-(((S)-pyrrolidin-1-ium-3-yl)oxy)benzamido)-3'-(2H-tetrazol-5-yl)-[1,1'-biphenyl]-2-yl)oxy)-pyrrolidin-1-ium Chloride ID: ALA4783692
PubChem CID: 162666435
Max Phase: Preclinical
Molecular Formula: C36H35Cl2N7O3S
Molecular Weight: 643.77
Molecule Type: Unknown
Associated Items:
Names and Identifiers Canonical SMILES: Cl.Cl.O=C(Nc1ccc(O[C@@H]2CCNC2)c(-c2cccc(-c3nn[nH]n3)c2)c1)c1ccc(O[C@H]2CCNC2)c(-c2ccc3ccsc3c2)c1
Standard InChI: InChI=1S/C36H33N7O3S.2ClH/c44-36(26-6-8-32(45-28-10-13-37-20-28)30(17-26)24-5-4-22-12-15-47-34(22)18-24)39-27-7-9-33(46-29-11-14-38-21-29)31(19-27)23-2-1-3-25(16-23)35-40-42-43-41-35;;/h1-9,12,15-19,28-29,37-38H,10-11,13-14,20-21H2,(H,39,44)(H,40,41,42,43);2*1H/t28-,29+;;/m0../s1
Standard InChI Key: ATQXLHLDQNXZAH-KKXMJGKMSA-N
Molfile:
RDKit 2D
49 54 0 0 0 0 0 0 0 0999 V2000
12.5223 -22.0982 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
14.0612 -15.0885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0601 -15.9166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7755 -16.3299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4926 -15.9161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4897 -15.0849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7737 -14.6754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2002 -14.6706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7712 -13.8496 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.0548 -13.4389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9687 -12.6184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1606 -12.4491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7498 -13.1655 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13.3042 -13.7774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7753 -17.1556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0601 -17.5683 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.4903 -17.5686 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15.4901 -18.3944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7745 -18.8028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.7739 -19.6277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4895 -20.0416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2070 -19.6245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2041 -18.8009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9221 -20.0346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9234 -20.8615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.6390 -21.2720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.3538 -20.8567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.3485 -20.0267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.6323 -19.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.4904 -20.8674 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.7757 -21.2810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0235 -20.9513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4717 -21.5656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8854 -22.2803 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14.6928 -22.1076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9098 -15.0822 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.8977 -13.4372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1906 -13.8531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.6167 -13.8453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.6211 -14.6641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.4012 -14.9131 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
18.8792 -14.2480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.3943 -13.5881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.6437 -22.0997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9771 -22.5870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
17.2345 -23.3716 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
18.0602 -23.3693 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
18.3131 -22.5832 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
11.7562 -13.8482 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2 3 2 0
3 4 1 0
4 5 2 0
5 6 1 0
6 7 2 0
7 2 1 0
6 8 1 0
7 9 1 0
10 9 1 6
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 10 1 0
4 15 1 0
15 16 2 0
15 17 1 0
17 18 1 0
18 19 2 0
19 20 1 0
20 21 2 0
21 22 1 0
22 23 2 0
23 18 1 0
24 25 2 0
25 26 1 0
26 27 2 0
27 28 1 0
28 29 2 0
29 24 1 0
22 24 1 0
21 30 1 0
31 30 1 1
31 32 1 0
32 33 1 0
33 34 1 0
34 35 1 0
35 31 1 0
8 36 2 0
36 40 1 0
39 37 1 0
37 38 2 0
38 8 1 0
39 40 2 0
40 41 1 0
41 42 1 0
42 43 2 0
43 39 1 0
44 45 2 0
45 46 1 0
46 47 1 0
47 48 2 0
48 44 1 0
26 44 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: 643.77Molecular Weight (Monoisotopic): 643.2366AlogP: 6.15#Rotatable Bonds: 9Polar Surface Area: 126.08Molecular Species: ZWITTERIONHBA: 9HBD: 4#RO5 Violations: 2HBA (Lipinski): 10HBD (Lipinski): 4#RO5 Violations (Lipinski): 2CX Acidic pKa: 5.90CX Basic pKa: 10.58CX LogP: 3.91CX LogD: 1.55Aromatic Rings: 6Heavy Atoms: 47QED Weighted: 0.15Np Likeness Score: -1.01
References 1. Zhang M,Wang Z,Zhang Y,Guo W,Ji H. (2018) Structure-Based Optimization of Small-Molecule Inhibitors for the β-Catenin/B-Cell Lymphoma 9 Protein-Protein Interaction., 61 (7): [PMID:29566337 ] [10.1021/acs.jmedchem.8b00068 ]