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3-(1-(3-(3,4-Dimethyl-7-oxo-2-(p-tolyl)-2H-pyrazolo[3,4-d]-pyridazin-6(7H)-yl)propanoyl)piperidin-4-yl)-2-(2-fluorophenyl)-2,3-dihydroquinazolin-4(1H)-one ID: ALA4061005
PubChem CID: 137636143
Max Phase: Preclinical
Molecular Formula: C36H36FN7O3
Molecular Weight: 633.73
Molecule Type: Small molecule
This compound is available for customization.
Associated Items:
Names and Identifiers Canonical SMILES: Cc1ccc(-n2nc3c(=O)n(CCC(=O)N4CCC(N5C(=O)c6ccccc6NC5c5ccccc5F)CC4)nc(C)c3c2C)cc1
Standard InChI: InChI=1S/C36H36FN7O3/c1-22-12-14-26(15-13-22)44-24(3)32-23(2)39-42(36(47)33(32)40-44)21-18-31(45)41-19-16-25(17-20-41)43-34(27-8-4-6-10-29(27)37)38-30-11-7-5-9-28(30)35(43)46/h4-15,25,34,38H,16-21H2,1-3H3
Standard InChI Key: CEYOESHORJKVDW-UHFFFAOYSA-N
Molfile:
RDKit 2D
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21.5072 -4.9824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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18.9911 -5.0465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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29.3430 -4.7499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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31.4542 -5.1773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.7533 -4.7677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.9176 -6.3754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.2137 -5.9582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.5025 -6.3593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.4941 -7.1773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.2028 -7.5926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.9110 -7.1892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.9882 -5.9473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.9893 -2.6786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.7570 -4.3444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.3486 -3.9328 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28.6159 -7.6028 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
21.2589 -5.7610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.8202 -2.6889 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6 4 1 0
5 1 1 0
1 2 2 0
2 3 1 0
3 4 1 0
5 6 1 0
6 7 2 0
7 8 1 0
8 9 1 0
9 5 2 0
10 11 2 0
11 12 1 0
12 13 2 0
13 14 1 0
14 15 2 0
15 10 1 0
8 10 1 0
3 16 1 0
16 17 1 0
17 18 1 0
18 19 1 0
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21 22 1 0
22 23 1 0
23 24 1 0
22 25 1 0
25 26 1 0
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40 35 1 0
26 35 1 0
1 41 1 0
4 42 2 0
13 43 1 0
28 44 2 0
40 45 1 0
9 46 1 0
18 47 2 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: 633.73Molecular Weight (Monoisotopic): 633.2864AlogP: 5.29#Rotatable Bonds: 6Polar Surface Area: 105.36Molecular Species: NEUTRALHBA: 8HBD: 1#RO5 Violations: 2HBA (Lipinski): 10HBD (Lipinski): 1#RO5 Violations (Lipinski): 2CX Acidic pKa: 12.31CX Basic pKa: ┄CX LogP: 4.85CX LogD: 4.85Aromatic Rings: 5Heavy Atoms: 47QED Weighted: 0.27Np Likeness Score: -1.61
References 1. Jiang Y, Zhuang C, Chen L, Lu J, Dong G, Miao Z, Zhang W, Li J, Sheng C.. (2017) Structural Biology-Inspired Discovery of Novel KRAS-PDEδ Inhibitors., 60 (22): [PMID:28929751 ] [10.1021/acs.jmedchem.7b01243 ] 2. Jiang Y, Zhuang C, Chen L, Lu J, Dong G, Miao Z, Zhang W, Li J, Sheng C.. (2017) Structural Biology-Inspired Discovery of Novel KRAS-PDEδ Inhibitors., 60 (22): [PMID:28929751 ] [10.1021/acs.jmedchem.7b01243 ] 3. Jiang Y, Zhuang C, Chen L, Lu J, Dong G, Miao Z, Zhang W, Li J, Sheng C.. (2017) Structural Biology-Inspired Discovery of Novel KRAS-PDEδ Inhibitors., 60 (22): [PMID:28929751 ] [10.1021/acs.jmedchem.7b01243 ]