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rac-Cis-N-(2-(cyclopentanecarboxamido)benzo[d]thiazol-6-yl)-3-(naphthalen-2-ylmethylamino)cyclohexanecarboxamide ID: ALA3220375
PubChem CID: 5276704
Max Phase: Preclinical
Molecular Formula: C31H34N4O2S
Molecular Weight: 526.71
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: O=C(Nc1nc2ccc(NC(=O)[C@@H]3CCC[C@H](NCc4ccc5ccccc5c4)C3)cc2s1)C1CCCC1
Standard InChI: InChI=1S/C31H34N4O2S/c36-29(22-7-2-3-8-22)35-31-34-27-15-14-26(18-28(27)38-31)33-30(37)24-10-5-11-25(17-24)32-19-20-12-13-21-6-1-4-9-23(21)16-20/h1,4,6,9,12-16,18,22,24-25,32H,2-3,5,7-8,10-11,17,19H2,(H,33,37)(H,34,35,36)/t24-,25+/m1/s1
Standard InChI Key: DJBPAGGSUSAEKT-RPBOFIJWSA-N
Molfile:
RDKit 2D
38 43 0 0 0 0 0 0 0 0999 V2000
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1.3500 -6.9752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0621 -7.3835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7741 -6.9752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7741 -6.1502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0621 -5.7335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4880 -7.3887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4868 -8.2137 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2031 -6.9772 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9170 -7.3908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9128 -8.2137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6259 -8.6273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6269 -6.9767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3405 -7.3864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3452 -8.2156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1352 -8.4672 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.6188 -7.7937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1275 -7.1258 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
8.4438 -7.7889 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.8605 -8.5010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6854 -8.4962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4520 -9.2179 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.1731 -9.1591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9564 -8.8996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9515 -8.0745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1655 -7.8242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0621 -4.9085 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3476 -4.4960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3476 -3.6709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0652 -3.2618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6368 -3.2640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6366 -2.4424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3506 -2.0242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0669 -2.4400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7830 -2.0275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7840 -1.1995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0630 -0.7857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3498 -1.2004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
1 6 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
4 7 1 6
7 8 2 0
7 9 1 0
9 10 1 0
10 11 2 0
11 12 1 0
12 15 2 0
14 13 2 0
13 10 1 0
14 15 1 0
15 16 1 0
16 17 2 0
17 18 1 0
18 14 1 0
17 19 1 0
19 20 1 0
20 21 1 0
20 22 2 0
21 23 1 0
23 24 1 0
24 25 1 0
25 26 1 0
26 21 1 0
6 27 1 6
27 28 1 0
28 29 1 0
29 30 2 0
30 34 1 0
33 32 1 0
31 29 1 0
31 32 2 0
33 34 1 0
34 35 2 0
35 36 1 0
36 37 2 0
37 38 1 0
38 33 2 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
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: 526.71Molecular Weight (Monoisotopic): 526.2402AlogP: 6.87#Rotatable Bonds: 7Polar Surface Area: 83.12Molecular Species: BASEHBA: 5HBD: 3#RO5 Violations: 2HBA (Lipinski): 6HBD (Lipinski): 3#RO5 Violations (Lipinski): 2CX Acidic pKa: 7.89CX Basic pKa: 9.73CX LogP: 5.38CX LogD: 4.81Aromatic Rings: 4Heavy Atoms: 38QED Weighted: 0.25Np Likeness Score: -1.47
References 1. Liu Y, Wang Y, Dong G, Zhang Y, Wu S, Miao Z, Yao J, Zhang W, Sheng C. (2013) Novel benzothiazole derivatives with a broad antifungal spectrum: design, synthesis and structureactivity relationships, 4 (12): [10.1039/C3MD00215B ] 2. Liu N, Tu J, Dong G, Wang Y, Sheng C.. (2018) Emerging New Targets for the Treatment of Resistant Fungal Infections., 61 (13): [PMID:29294275 ] [10.1021/acs.jmedchem.7b01413 ]