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4-(6,7-Dimethoxy-quinazolin-4-yl)-piperazine-1-carboxylic acid thiophen-3-ylamide hydrochloride ID: ALA553824
PubChem CID: 45262293
Max Phase: Preclinical
Molecular Formula: C19H22ClN5O3S
Molecular Weight: 399.48
Molecule Type: Small molecule
This compound is available for customization.
Associated Items:
Names and Identifiers Canonical SMILES: COc1cc2ncnc(N3CCN(C(=O)Nc4ccsc4)CC3)c2cc1OC.Cl
Standard InChI: InChI=1S/C19H21N5O3S.ClH/c1-26-16-9-14-15(10-17(16)27-2)20-12-21-18(14)23-4-6-24(7-5-23)19(25)22-13-3-8-28-11-13;/h3,8-12H,4-7H2,1-2H3,(H,22,25);1H
Standard InChI Key: QYQRTTJVNPEDTI-UHFFFAOYSA-N
Molfile:
RDKit 2D
29 31 0 0 0 0 0 0 0 0999 V2000
6.3911 4.5154 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2775 7.4991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2844 5.9982 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2919 2.9980 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2964 1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6111 0.7486 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0252 8.2443 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2964 -1.4973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5929 0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0321 9.7451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5929 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2964 -1.4973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7121 12.0334 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
1.2478 10.6018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6111 -0.7486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3141 8.1035 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5853 5.2515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0127 5.2449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5891 3.7515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0089 3.7449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7879 12.0296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1792 10.6080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8911 1.5017 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8911 -1.5017 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8894 2.7017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8894 -2.7017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2 3 1 0
4 5 1 0
3 6 1 0
2 7 1 0
2 8 2 0
3 9 2 0
4 10 1 0
7 11 2 0
8 12 1 0
10 13 1 0
11 14 1 0
12 14 2 0
7 15 1 0
13 17 1 0
9 18 1 0
15 18 2 0
4 19 2 0
5 20 1 0
5 21 1 0
6 22 1 0
20 22 1 0
6 23 1 0
21 23 1 0
16 24 1 0
17 24 2 0
13 25 2 0
16 25 1 0
12 26 1 0
14 27 1 0
26 28 1 0
27 29 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: 399.48Molecular Weight (Monoisotopic): 399.1365AlogP: 3.06#Rotatable Bonds: 4Polar Surface Area: 79.82Molecular Species: NEUTRALHBA: 7HBD: 1#RO5 Violations: ┄HBA (Lipinski): 8HBD (Lipinski): 1#RO5 Violations (Lipinski): ┄CX Acidic pKa: 12.33CX Basic pKa: 5.37CX LogP: 2.57CX LogD: 2.57Aromatic Rings: 3Heavy Atoms: 28QED Weighted: 0.73Np Likeness Score: -1.79
References 1. Matsuno K, Nakajima T, Ichimura M, Giese NA, Yu JC, Lokker NA, Ushiki J, Ide S, Oda S, Nomoto Y.. (2002) Potent and selective inhibitors of PDGF receptor phosphorylation. 2. Synthesis, structure activity relationship, improvement of aqueous solubility, and biological effects of 4-[4-(N-substituted (thio)carbamoyl)-1-piperazinyl]-6,7-dimethoxyquinazoline derivatives., 45 (20): [PMID:12238930 ] [10.1021/jm0201114 ]
