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N'-[4-formyl-1-(3-nitrophenyl)-3-phenyl-1H-pyrazol-5-yl]-N,N-dimethyl-methanimidamide ID: ALA1270095
PubChem CID: 52945889
Max Phase: Preclinical
Molecular Formula: C19H17N5O3
Molecular Weight: 363.38
Molecule Type: Small molecule
This compound is available for customization.
Associated Items:
Names and Identifiers Canonical SMILES: CN(C)/C=N/c1c(C=O)c(-c2ccccc2)nn1-c1cccc([N+](=O)[O-])c1
Standard InChI: InChI=1S/C19H17N5O3/c1-22(2)13-20-19-17(12-25)18(14-7-4-3-5-8-14)21-23(19)15-9-6-10-16(11-15)24(26)27/h3-13H,1-2H3/b20-13+
Standard InChI Key: PKDHDLKCEHQLFK-DEDYPNTBSA-N
Molfile:
RDKit 2D
27 29 0 0 0 0 0 0 0 0999 V2000
4.5962 -5.2964 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4218 -5.2072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5842 -4.4055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8793 -3.9978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2608 -4.5547 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8764 -3.1704 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1632 -2.7547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1606 -1.9264 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5498 -4.1432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5511 -3.3168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8417 -2.9052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1236 -3.3177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1238 -4.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8381 -4.5539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8469 -5.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4419 -6.6389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8660 -7.3451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6918 -7.3337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0941 -6.6134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6694 -5.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4472 -1.5139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3435 -4.0689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0134 -4.5547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8728 -1.5148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4105 -4.5537 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4085 -5.3776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6948 -4.1420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12 13 1 0
13 14 2 0
14 9 1 0
6 7 2 0
2 15 1 0
2 3 1 0
15 16 2 0
7 8 1 0
16 17 1 0
3 4 2 0
17 18 2 0
5 9 1 0
18 19 1 0
4 5 1 0
19 20 2 0
20 15 1 0
9 10 2 0
8 21 1 0
5 1 1 0
3 22 1 0
10 11 1 0
22 23 2 0
1 2 2 0
8 24 1 0
13 25 1 0
11 12 2 0
4 6 1 0
25 26 2 0
25 27 1 0
M CHG 2 25 1 27 -1
M END Associated Targets(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: 363.38Molecular Weight (Monoisotopic): 363.1331AlogP: 3.48#Rotatable Bonds: 6Polar Surface Area: 93.63Molecular Species: NEUTRALHBA: 6HBD: ┄#RO5 Violations: ┄HBA (Lipinski): 8HBD (Lipinski): ┄#RO5 Violations (Lipinski): ┄CX Acidic pKa: ┄CX Basic pKa: 6.16CX LogP: 3.44CX LogD: 3.42Aromatic Rings: 3Heavy Atoms: 27QED Weighted: 0.22Np Likeness Score: -1.37
References 1. Cheng KM, Huang YY, Huang JJ, Kaneko K, Kimura M, Takayama H, Juang SH, Wong FF.. (2010) Synthesis and antiproliferative evaluation of N,N-disubstituted-N'-[1-aryl-1H-pyrazol-5-yl]-methnimidamides., 20 (22): [PMID:20855206 ] [10.1016/j.bmcl.2010.08.133 ]