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4-(5,6,7-Trimethoxyquinazoline-4-yl-amino)phenol hydrochloride ID: ALA2409817
PubChem CID: 73347570
Max Phase: Preclinical
Molecular Formula: C17H18ClN3O4
Molecular Weight: 327.34
Molecule Type: Small molecule
This compound is available for customization.
Associated Items:
Names and Identifiers Canonical SMILES: COc1cc2ncnc(Nc3ccc(O)cc3)c2c(OC)c1OC.Cl
Standard InChI: InChI=1S/C17H17N3O4.ClH/c1-22-13-8-12-14(16(24-3)15(13)23-2)17(19-9-18-12)20-10-4-6-11(21)7-5-10;/h4-9,21H,1-3H3,(H,18,19,20);1H
Standard InChI Key: VQRHLWZOCGSGHC-UHFFFAOYSA-N
Molfile:
RDKit 2D
25 26 0 0 0 0 0 0 0 0999 V2000
13.9030 -14.3365 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
14.2180 -11.9841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9326 -11.5696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6475 -11.9814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6476 -12.8075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9350 -13.2183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2202 -12.8066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5031 -11.5723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.3625 -13.2193 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
16.3650 -15.6941 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15.6501 -15.2823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6500 -14.4562 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
16.3647 -14.0418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0795 -14.4534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.7921 -14.0427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.5069 -14.4544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.5091 -15.2769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.7945 -15.6913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0796 -15.2796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.2240 -15.6886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.2241 -16.5147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.2216 -14.0401 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.9364 -14.4517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.7920 -13.2165 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.5066 -12.8022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 7 1 0
2 7 2 0
2 8 1 0
10 11 1 0
11 12 2 0
12 13 1 0
13 14 2 0
14 15 1 0
15 16 2 0
16 17 1 0
17 18 2 0
18 19 1 0
10 19 2 0
14 19 1 0
20 21 1 0
17 20 1 0
22 23 1 0
16 22 1 0
24 25 1 0
15 24 1 0
9 13 1 0
5 9 1 0
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: 327.34Molecular Weight (Monoisotopic): 327.1219AlogP: 3.10#Rotatable Bonds: 5Polar Surface Area: 85.73Molecular Species: NEUTRALHBA: 7HBD: 2#RO5 Violations: ┄HBA (Lipinski): 7HBD (Lipinski): 2#RO5 Violations (Lipinski): ┄CX Acidic pKa: 10.34CX Basic pKa: 5.45CX LogP: 2.68CX LogD: 2.68Aromatic Rings: 3Heavy Atoms: 24QED Weighted: 0.70Np Likeness Score: -0.21
References 1. Zhang Y, Jin L, Xiang H, Wu J, Wang P, Hu D, Xue W, Yang S.. (2013) Synthesis and anticancer activities of 5,6,7-trimethoxy-N-phenyl(ethyl)-4-aminoquinazoline derivatives., 66 [PMID:23811258 ] [10.1016/j.ejmech.2013.05.043 ]