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Ethyl (E)-6-chloro-3-((2-(2-(3-hydroxyphenyl)acetyl)hydrazineylidene)methyl)-1H-indole-2-carboxylate ID: ALA4557621
PubChem CID: 155554651
Max Phase: Preclinical
Molecular Formula: C20H18ClN3O4
Molecular Weight: 399.83
Molecule Type: Unknown
This compound is available for customization.
Associated Items:
Names and Identifiers Canonical SMILES: CCOC(=O)c1[nH]c2cc(Cl)ccc2c1/C=N/NC(=O)Cc1cccc(O)c1
Standard InChI: InChI=1S/C20H18ClN3O4/c1-2-28-20(27)19-16(15-7-6-13(21)10-17(15)23-19)11-22-24-18(26)9-12-4-3-5-14(25)8-12/h3-8,10-11,23,25H,2,9H2,1H3,(H,24,26)/b22-11+
Standard InChI Key: HXUROWUZGTXHOX-SSDVNMTOSA-N
Molfile:
RDKit 2D
28 30 0 0 0 0 0 0 0 0999 V2000
14.1343 -4.2262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1332 -5.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8412 -5.4547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8395 -3.8174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5481 -4.2226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5483 -5.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3313 -5.3000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
16.8150 -4.6338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3309 -3.9681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4252 -5.4538 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
17.6322 -4.6336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.0410 -5.3411 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.0406 -3.9257 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.8582 -5.3408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.2671 -6.0484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5832 -3.1908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3824 -3.0207 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
17.6347 -2.2434 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
18.4340 -2.0732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.6863 -1.2959 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.9810 -2.6803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.7803 -2.5102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.3235 -3.1211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.1221 -2.9514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.3750 -2.1734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.8233 -1.5649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.0267 -1.7377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.6688 -3.5588 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 6 2 0
5 4 2 0
4 1 1 0
5 6 1 0
6 7 1 0
7 8 1 0
8 9 2 0
9 5 1 0
2 10 1 0
8 11 1 0
11 12 1 0
11 13 2 0
12 14 1 0
14 15 1 0
9 16 1 0
16 17 2 0
17 18 1 0
18 19 1 0
19 20 2 0
19 21 1 0
21 22 1 0
22 23 2 0
23 24 1 0
24 25 2 0
25 26 1 0
26 27 2 0
27 22 1 0
24 28 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: 399.83Molecular Weight (Monoisotopic): 399.0986AlogP: 3.40#Rotatable Bonds: 6Polar Surface Area: 103.78Molecular Species: NEUTRALHBA: 5HBD: 3#RO5 Violations: ┄HBA (Lipinski): 7HBD (Lipinski): 3#RO5 Violations (Lipinski): ┄CX Acidic pKa: 9.33CX Basic pKa: 0.60CX LogP: 3.62CX LogD: 3.62Aromatic Rings: 3Heavy Atoms: 28QED Weighted: 0.34Np Likeness Score: -1.12
References 1. van der Vlag R, Guo H, Hapko U, Eleftheriadis N, Monjas L, Dekker FJ, Hirsch AKH.. (2019) A combinatorial approach for the discovery of drug-like inhibitors of 15-lipoxygenase-1., 174 [PMID:31026746 ] [10.1016/j.ejmech.2019.04.021 ]