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8-[(2-Aminophenyl)amino]-1-methyl-4,5-dihydro-1H-pyrazolo-[4,3-h]quinazoline-3-carboxamide ID: ALA1097022
PubChem CID: 46887187
Max Phase: Preclinical
Molecular Formula: C17H17N7O
Molecular Weight: 335.37
Molecule Type: Small molecule
This compound is available for customization.
Associated Items:
Names and Identifiers Canonical SMILES: Cn1nc(C(N)=O)c2c1-c1nc(Nc3ccccc3N)ncc1CC2
Standard InChI: InChI=1S/C17H17N7O/c1-24-15-10(14(23-24)16(19)25)7-6-9-8-20-17(22-13(9)15)21-12-5-3-2-4-11(12)18/h2-5,8H,6-7,18H2,1H3,(H2,19,25)(H,20,21,22)
Standard InChI Key: DPROZSHCTFNYSW-UHFFFAOYSA-N
Molfile:
RDKit 2D
25 28 0 0 0 0 0 0 0 0999 V2000
18.4742 3.2257 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
18.4730 2.3992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.1871 1.9868 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
19.1853 3.6380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.8998 3.2293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.9032 2.4018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.3300 3.2352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.6110 3.6483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.3334 2.4076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.6167 1.9919 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.7905 1.1818 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21.6147 1.0968 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21.9501 1.8544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.6585 2.2725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.3762 1.8674 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
22.6506 3.0966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.7590 1.9877 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
17.0457 2.4004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.0468 3.2243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3342 3.6368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6192 3.2253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6212 2.3970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3343 1.9881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.3735 0.4703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3362 1.1640 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
10 11 1 0
11 12 1 0
12 13 2 0
13 9 1 0
3 6 2 0
13 14 1 0
1 2 2 0
14 15 1 0
5 8 1 0
14 16 2 0
6 10 1 0
2 17 1 0
9 7 1 0
17 18 1 0
7 8 1 0
18 19 2 0
9 10 2 0
19 20 1 0
5 4 2 0
20 21 2 0
4 1 1 0
21 22 1 0
5 6 1 0
22 23 2 0
23 18 1 0
11 24 1 0
2 3 1 0
23 25 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: 335.37Molecular Weight (Monoisotopic): 335.1495AlogP: 1.40#Rotatable Bonds: 3Polar Surface Area: 124.74Molecular Species: NEUTRALHBA: 7HBD: 3#RO5 Violations: ┄HBA (Lipinski): 8HBD (Lipinski): 5#RO5 Violations (Lipinski): ┄CX Acidic pKa: 12.91CX Basic pKa: 2.94CX LogP: 1.52CX LogD: 1.52Aromatic Rings: 3Heavy Atoms: 25QED Weighted: 0.62Np Likeness Score: -1.05
References 1. Beria I, Ballinari D, Bertrand JA, Borghi D, Bossi RT, Brasca MG, Cappella P, Caruso M, Ceccarelli W, Ciavolella A, Cristiani C, Croci V, De Ponti A, Fachin G, Ferguson RD, Lansen J, Moll JK, Pesenti E, Posteri H, Perego R, Rocchetti M, Storici P, Volpi D, Valsasina B.. (2010) Identification of 4,5-dihydro-1H-pyrazolo[4,3-h]quinazoline derivatives as a new class of orally and selective Polo-like kinase 1 inhibitors., 53 (9): [PMID:20397705 ] [10.1021/jm901713n ]