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(Z)-3-(4-[1-(p-tolyl)-1H-1,2,3-triazol-4-yl]benzylidene]indolin-2-one ID: ALA4874971
PubChem CID: 150128580
Max Phase: Preclinical
Molecular Formula: C24H18N4O
Molecular Weight: 378.44
Molecule Type: Unknown
Associated Items:
Names and Identifiers Canonical SMILES: Cc1ccc(-n2cc(-c3ccc(/C=C4\C(=O)Nc5ccccc54)cc3)nn2)cc1
Standard InChI: InChI=1S/C24H18N4O/c1-16-6-12-19(13-7-16)28-15-23(26-27-28)18-10-8-17(9-11-18)14-21-20-4-2-3-5-22(20)25-24(21)29/h2-15H,1H3,(H,25,29)/b21-14-
Standard InChI Key: FATDOEVFHXBPDF-STZFKDTASA-N
Molfile:
RDKit 2D
29 33 0 0 0 0 0 0 0 0999 V2000
2.5575 -8.7249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5563 -9.5445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2644 -9.9534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2626 -8.3161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9712 -8.7213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9760 -9.5445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7604 -9.7943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2404 -9.1255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7526 -8.4624 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0174 -10.5700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8178 -10.7353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0576 -9.1206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0701 -11.5133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8696 -11.6787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4137 -11.0679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1529 -10.2890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3540 -10.1273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2156 -11.2301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5534 -11.9743 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9.3655 -11.8830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9.5297 -11.0824 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.8190 -10.6790 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2711 -10.7458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9358 -11.2231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6793 -10.8859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7594 -10.0718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0898 -9.5959 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3490 -9.9357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5031 -9.7330 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 1 0
9 5 1 0
7 10 2 0
10 11 1 0
8 12 2 0
11 13 2 0
13 14 1 0
14 15 2 0
15 16 1 0
16 17 2 0
17 11 1 0
18 19 1 0
19 20 2 0
20 21 1 0
21 22 1 0
22 18 2 0
15 18 1 0
23 24 2 0
24 25 1 0
25 26 2 0
26 27 1 0
27 28 2 0
28 23 1 0
21 23 1 0
26 29 1 0
M END Associated Targets(Human) Associated Targets(non-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: 378.44Molecular Weight (Monoisotopic): 378.1481AlogP: 4.74#Rotatable Bonds: 3Polar Surface Area: 59.81Molecular Species: NEUTRALHBA: 4HBD: 1#RO5 Violations: ┄HBA (Lipinski): 5HBD (Lipinski): 1#RO5 Violations (Lipinski): ┄CX Acidic pKa: 11.31CX Basic pKa: ┄CX LogP: 5.52CX LogD: 5.52Aromatic Rings: 4Heavy Atoms: 29QED Weighted: 0.52Np Likeness Score: -1.25
References 1. Wang DP, Liu KL, Li XY, Lu GQ, Xue WH, Qian XH, Mohamed O K, Meng FH.. (2021) Design, synthesis, and in vitro and in vivo anti-angiogenesis study of a novel vascular endothelial growth factor receptor-2 (VEGFR-2) inhibitor based on 1,2,3-triazole scaffold., 211 [PMID:33340911 ] [10.1016/j.ejmech.2020.113083 ]