The store will not work correctly when cookies are disabled.
JavaScript seems to be disabled in your browser. For the best experience on our site, be sure to turn on Javascript in your browser.
(S)-N-(5-((2,4-Dioxo-3,4-dihydroquinazolin-1(2H)-yl)methyl)-2-fluoropyridin-3-yl)-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide ID: ALA4082728
PubChem CID: 137646713
Max Phase: Preclinical
Molecular Formula: C25H23FN6O3
Molecular Weight: 474.50
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: O=C(Nc1cc(Cn2c(=O)[nH]c(=O)c3ccccc32)cnc1F)[C@H]1CCN(Cc2ccncc2)C1
Standard InChI: InChI=1S/C25H23FN6O3/c26-22-20(29-23(33)18-7-10-31(15-18)13-16-5-8-27-9-6-16)11-17(12-28-22)14-32-21-4-2-1-3-19(21)24(34)30-25(32)35/h1-6,8-9,11-12,18H,7,10,13-15H2,(H,29,33)(H,30,34,35)/t18-/m0/s1
Standard InChI Key: CHRQYHKDXOIBPC-SFHVURJKSA-N
Molfile:
RDKit 2D
35 39 0 0 0 0 0 0 0 0999 V2000
13.5798 -14.2750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13.0138 -14.8658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2772 -14.5117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3882 -13.7055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1934 -13.5571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5591 -14.9017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5361 -15.7184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.8640 -14.4709 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.1229 -15.6777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1459 -14.8610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4509 -14.4302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7286 -14.8203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7056 -15.6370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4048 -16.0636 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10.8180 -16.1084 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
8.0336 -14.3937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0566 -13.5770 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.7747 -13.1869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8019 -12.3702 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.1027 -11.9395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3846 -12.3295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6895 -11.9029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9714 -12.2888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9484 -13.1055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6434 -13.5363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3615 -13.1462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1298 -11.1228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4739 -13.6136 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.3895 -14.3851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6991 -15.1414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1961 -15.7834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5050 -16.5391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3156 -16.6498 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15.8163 -15.9986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5047 -15.2455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
1 5 1 0
6 7 2 0
6 8 1 0
3 6 1 1
9 10 1 0
10 11 2 0
11 12 1 0
12 13 2 0
13 14 1 0
9 14 2 0
9 15 1 0
17 18 1 0
18 19 1 0
19 20 1 0
20 21 1 0
21 22 1 0
22 23 2 0
23 24 1 0
24 25 2 0
25 26 1 0
17 26 1 0
21 26 2 0
20 27 2 0
18 28 2 0
16 17 1 0
12 16 1 0
8 10 1 0
1 29 1 0
29 30 1 0
30 31 2 0
31 32 1 0
32 33 2 0
33 34 1 0
34 35 2 0
35 30 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: 474.50Molecular Weight (Monoisotopic): 474.1816AlogP: 2.13#Rotatable Bonds: 6Polar Surface Area: 112.98Molecular Species: NEUTRALHBA: 7HBD: 2#RO5 Violations: ┄HBA (Lipinski): 9HBD (Lipinski): 2#RO5 Violations (Lipinski): ┄CX Acidic pKa: 9.62CX Basic pKa: 8.08CX LogP: 1.45CX LogD: 0.82Aromatic Rings: 4Heavy Atoms: 35QED Weighted: 0.41Np Likeness Score: -1.61
References 1. Zhao H, Ji M, Cui G, Zhou J, Lai F, Chen X, Xu B.. (2017) Discovery of novel quinazoline-2,4(1H,3H)-dione derivatives as potent PARP-2 selective inhibitors., 25 (15): [PMID:28622906 ] [10.1016/j.bmc.2017.05.052 ]