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7-({1-[(1-benzylpiperidin-4-yl)methyl]-1H-1,2,3-triazol-4-yl}methoxy)-3,8a-dihydro-2H-chromen-2-one ID: ALA4756229
PubChem CID: 162656012
Max Phase: Preclinical
Molecular Formula: C26H28N4O3
Molecular Weight: 444.54
Molecule Type: Unknown
Associated Items:
Names and Identifiers Canonical SMILES: Cc1cc(=O)oc2cc(OCc3cn(CC4CCN(Cc5ccccc5)CC4)nn3)ccc12
Standard InChI: InChI=1S/C26H28N4O3/c1-19-13-26(31)33-25-14-23(7-8-24(19)25)32-18-22-17-30(28-27-22)16-21-9-11-29(12-10-21)15-20-5-3-2-4-6-20/h2-8,13-14,17,21H,9-12,15-16,18H2,1H3
Standard InChI Key: WDQYTKBNEDOPSD-UHFFFAOYSA-N
Molfile:
RDKit 2D
33 37 0 0 0 0 0 0 0 0999 V2000
7.4083 -5.9309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2255 -5.9309 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.4799 -5.1541 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.8169 -4.6720 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.1582 -5.1541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7051 -6.5925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5179 -6.5081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9937 -7.1688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8032 -7.0867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1404 -6.3419 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.6619 -5.6783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8461 -5.7595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9535 -6.2605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4306 -6.9240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0932 -7.6666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5696 -8.3297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3836 -8.2486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7190 -7.4988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2406 -6.8388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3809 -4.9020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7738 -5.4491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9965 -5.1969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8314 -4.3961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6207 -5.4941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3969 -5.7426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4470 -4.6912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0566 -4.1392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8844 -3.3396 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1027 -3.0857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4931 -3.6377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6650 -4.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9317 -2.2866 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0600 -4.9930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 0
4 5 1 0
5 1 2 0
2 6 1 0
6 7 1 0
7 8 1 0
7 12 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
10 13 1 0
13 14 1 0
14 15 2 0
15 16 1 0
16 17 2 0
17 18 1 0
18 19 2 0
19 14 1 0
5 20 1 0
20 21 1 0
21 22 1 0
22 23 2 0
23 27 1 0
26 24 1 0
24 25 2 0
25 22 1 0
26 27 2 0
26 31 1 0
27 28 1 0
28 29 1 0
29 30 1 0
30 31 2 0
29 32 2 0
31 33 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: 444.54Molecular Weight (Monoisotopic): 444.2161AlogP: 4.18#Rotatable Bonds: 7Polar Surface Area: 73.39Molecular Species: BASEHBA: 7HBD: ┄#RO5 Violations: ┄HBA (Lipinski): 7HBD (Lipinski): ┄#RO5 Violations (Lipinski): ┄CX Acidic pKa: ┄CX Basic pKa: 9.00CX LogP: 3.99CX LogD: 2.39Aromatic Rings: 4Heavy Atoms: 33QED Weighted: 0.40Np Likeness Score: -1.36
References 1. Dos Santos DF,de Pilger DRB,Vandermeulen C,Khouri R,Mantoani SP,Nunes PSG,de Andrade P,Carvalho I,Casseb J,Twizere JC,Willems L,Freitas-Junior L,Kashima S. (2020) Non-cytotoxic 1,2,3-triazole tethered fused heterocyclic ring derivatives display Tax protein inhibition and impair HTLV-1 infected cells., 28 (22): [PMID:33007558 ] [10.1016/j.bmc.2020.115746 ]