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N-(3,4-dichlorophenethyl)-2-((5-methoxy-7-methyl-1H-indol-3-yl)methylene)hydrazinecarboximidamide ID: ALA4586446
PubChem CID: 155566939
Max Phase: Preclinical
Molecular Formula: C20H21Cl2N5O
Molecular Weight: 418.33
Molecule Type: Unknown
This compound is available for customization.
Associated Items:
Names and Identifiers Canonical SMILES: COc1cc(C)c2[nH]cc(/C=N/NC(=N)NCCc3ccc(Cl)c(Cl)c3)c2c1
Standard InChI: InChI=1S/C20H21Cl2N5O/c1-12-7-15(28-2)9-16-14(10-25-19(12)16)11-26-27-20(23)24-6-5-13-3-4-17(21)18(22)8-13/h3-4,7-11,25H,5-6H2,1-2H3,(H3,23,24,27)/b26-11+
Standard InChI Key: JGIPHTRWXCTQHW-KBKYJPHKSA-N
Molfile:
RDKit 2D
28 30 0 0 0 0 0 0 0 0999 V2000
3.9896 -5.3241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9885 -6.1436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6965 -6.5526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6947 -4.9152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4033 -5.3205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4081 -6.1391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1882 -6.3875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.6655 -5.7224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1804 -5.0630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6976 -7.3698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2818 -4.9157 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4284 -4.2844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2267 -4.1098 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
7.4747 -3.3311 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.2730 -3.1565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5209 -2.3779 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.8233 -3.7606 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9.6217 -3.5860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1720 -4.1901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9704 -4.0155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5167 -4.6195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3144 -4.4454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5630 -3.6661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0078 -3.0606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2123 -3.2378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2531 -2.2811 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
13.3611 -3.4904 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.5742 -5.3244 0.0000 C 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
3 10 1 0
1 11 1 0
9 12 1 0
12 13 2 0
13 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 1 0
20 21 2 0
21 22 1 0
22 23 2 0
23 24 1 0
24 25 2 0
25 20 1 0
24 26 1 0
23 27 1 0
11 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: 418.33Molecular Weight (Monoisotopic): 417.1123AlogP: 4.48#Rotatable Bonds: 6Polar Surface Area: 85.29Molecular Species: NEUTRALHBA: 3HBD: 4#RO5 Violations: ┄HBA (Lipinski): 6HBD (Lipinski): 4#RO5 Violations (Lipinski): ┄CX Acidic pKa: ┄CX Basic pKa: 8.03CX LogP: 4.92CX LogD: 4.20Aromatic Rings: 3Heavy Atoms: 28QED Weighted: 0.27Np Likeness Score: -0.78
References 1. DeChristopher B, Park SH, Vong L, Bamford D, Cho HH, Duvadie R, Fedolak A, Hogan C, Honda T, Pandey P, Rozhitskaya O, Su L, Tomlinson E, Wallace I.. (2019) Discovery of a small molecule RXFP3/4 agonist that increases food intake in rats upon acute central administration., 29 (8): [PMID:30824200 ] [10.1016/j.bmcl.2019.02.013 ] 2. Guan D, Rahman MT, Gay EA, Vasukuttan V, Mathews KM, Decker AM, Williams AH, Zhan CG, Jin C.. (2021) Indole-Containing Amidinohydrazones as Nonpeptide, Dual RXFP3/4 Agonists: Synthesis, Structure-Activity Relationship, and Molecular Modeling Studies., 64 (24.0): [PMID:34855388 ] [10.1021/acs.jmedchem.1c01081 ]