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SID24272903 ID: ALA1374572
PubChem CID: 1386271
Max Phase: Preclinical
Molecular Formula: C23H20N4O3
Molecular Weight: 400.44
Molecule Type: Small molecule
This compound is available for customization.
Associated Items:
Names and Identifiers Canonical SMILES: COc1ccc(-c2nnc(Nc3ccc(OCC(N)=O)cc3)c3ccccc23)cc1
Standard InChI: InChI=1S/C23H20N4O3/c1-29-17-10-6-15(7-11-17)22-19-4-2-3-5-20(19)23(27-26-22)25-16-8-12-18(13-9-16)30-14-21(24)28/h2-13H,14H2,1H3,(H2,24,28)(H,25,27)
Standard InChI Key: BMSVEQCBLUBBSP-UHFFFAOYSA-N
Molfile:
RDKit 2D
30 33 0 0 0 0 0 0 0 0999 V2000
3.8408 -8.5956 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6987 -1.1706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8421 -1.5831 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1264 -4.8831 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1264 -4.0581 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8408 -2.8206 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.1277 -0.3456 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5553 -4.8831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5553 -4.0581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8408 -5.2956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8408 -3.6456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8408 -6.1206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2698 -5.2956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2698 -3.6456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5553 -2.4081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5553 -6.5331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1264 -6.5331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9842 -4.8831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9842 -4.0581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8408 -7.7706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5553 -7.3581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1264 -7.3581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5553 -1.5831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2698 -2.8206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9842 -1.5831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2698 -1.1706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9842 -2.4081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4132 -1.5831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1264 -9.0081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1277 -1.1706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0
1 29 1 0
2 25 1 0
2 28 1 0
3 30 2 0
4 5 1 0
4 10 2 0
5 11 2 0
6 11 1 0
6 15 1 0
7 30 1 0
8 9 1 0
8 10 1 0
8 13 2 0
9 11 1 0
9 14 2 0
10 12 1 0
12 16 2 0
12 17 1 0
13 18 1 0
14 19 1 0
15 23 2 0
15 24 1 0
16 21 1 0
17 22 2 0
18 19 2 0
20 21 2 0
20 22 1 0
23 26 1 0
24 27 2 0
25 26 2 0
25 27 1 0
28 30 1 0
M END Associated Targets(Human) 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: 400.44Molecular Weight (Monoisotopic): 400.1535AlogP: 3.91#Rotatable Bonds: 7Polar Surface Area: 99.36Molecular Species: NEUTRALHBA: 6HBD: 2#RO5 Violations: ┄HBA (Lipinski): 7HBD (Lipinski): 3#RO5 Violations (Lipinski): ┄CX Acidic pKa: ┄CX Basic pKa: 3.40CX LogP: 3.19CX LogD: 3.19Aromatic Rings: 4Heavy Atoms: 30QED Weighted: 0.49Np Likeness Score: -1.23
References 1. PubChem BioAssay data set, 2. Medda F, Sells E, Chang HH, Dietrich J, Chappeta S, Smith B, Gokhale V, Meuillet EJ, Hulme C.. (2013) Synthesis and biological activity of aminophthalazines and aminopyridazines as novel inhibitors of PGE2 production in cells., 23 (2): [PMID:23237838 ] [10.1016/j.bmcl.2012.11.030 ] 3. Titko T, Perekhoda L, Drapak I, Tsapko Y.. (2020) Modern trends in diuretics development., 208 [PMID:33007663 ] [10.1016/j.ejmech.2020.112855 ]
