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rac-3-chloro-4-(1-(5,8-difluoroquinolin-4-yl)-2-methyl-4-(4H-1,2,4-triazol-3-yl)-1H-benzo[d]imidazol-6-yl)pyridin-2-amine ID: ALA4641819
PubChem CID: 134372862
Max Phase: Preclinical
Molecular Formula: C24H15ClF2N8
Molecular Weight: 488.89
Molecule Type: Unknown
This compound is available for customization.
Associated Items:
Names and Identifiers Canonical SMILES: Cc1nc2c(-c3nnc[nH]3)cc(-c3ccnc(N)c3Cl)cc2n1-c1ccnc2c(F)ccc(F)c12
Standard InChI: InChI=1S/C24H15ClF2N8/c1-11-33-21-14(24-31-10-32-34-24)8-12(13-4-6-30-23(28)20(13)25)9-18(21)35(11)17-5-7-29-22-16(27)3-2-15(26)19(17)22/h2-10H,1H3,(H2,28,30)(H,31,32,34)
Standard InChI Key: MQDGYLCXXRRDCY-UHFFFAOYSA-N
Molfile:
RDKit 2D
35 40 0 0 0 0 0 0 0 0999 V2000
31.4178 -25.1046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.4166 -25.9326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.1325 -26.3437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.1307 -24.6894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.8472 -25.1010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32.8479 -25.9285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.5644 -26.3376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.2805 -25.9247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.2757 -25.0941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.5587 -24.6845 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
32.1283 -23.8638 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
32.1344 -27.1693 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
33.5656 -27.1590 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
32.8979 -27.6473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.1575 -28.4322 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
34.2352 -27.6446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.9808 -28.4294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.5292 -29.0422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35.3362 -28.8672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35.5919 -28.0782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
35.0378 -27.4729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.2781 -29.8245 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
33.4928 -30.0827 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
33.4930 -30.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
34.2785 -31.1620 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
34.7652 -30.4932 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
32.0747 -27.6437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36.3947 -27.9038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36.9432 -28.5130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37.7451 -28.3391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
37.9962 -27.5561 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
37.4389 -26.9467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
36.6390 -27.1237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
38.2973 -28.9474 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
36.6908 -29.2948 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 6 2 0
5 4 2 0
4 1 1 0
5 6 1 0
6 7 1 0
7 8 2 0
8 9 1 0
9 10 2 0
10 5 1 0
4 11 1 0
3 12 1 0
13 14 1 0
14 15 2 0
15 17 1 0
16 13 1 0
7 13 1 0
16 17 2 0
17 18 1 0
18 19 2 0
19 20 1 0
20 21 2 0
21 16 1 0
22 23 1 0
23 24 1 0
24 25 2 0
25 26 1 0
26 22 2 0
18 22 1 0
14 27 1 0
20 28 1 0
28 29 2 0
29 30 1 0
30 31 2 0
31 32 1 0
32 33 2 0
33 28 1 0
30 34 1 0
29 35 1 0
M END Associated Targets(Human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: UnknownTopical: 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: 488.89Molecular Weight (Monoisotopic): 488.1076AlogP: 5.24#Rotatable Bonds: 3Polar Surface Area: 111.19Molecular Species: NEUTRALHBA: 7HBD: 2#RO5 Violations: 1HBA (Lipinski): 8HBD (Lipinski): 3#RO5 Violations (Lipinski): 1CX Acidic pKa: 9.54CX Basic pKa: 5.36CX LogP: 3.45CX LogD: 3.44Aromatic Rings: 6Heavy Atoms: 35QED Weighted: 0.35Np Likeness Score: -0.89
References 1. Perreault S, Arjmand F, Chandrasekhar J, Hao J, Keegan KS, Koditek D, Lepist EI, Matson CK, McGrath ME, Patel L, Sedillo K, Therrien J, Till NA, Tomkinson A, Treiberg J, Zherebina Y, Phillips G.. (2020) Discovery of an Atropisomeric PI3Kβ Selective Inhibitor through Optimization of the Hinge Binding Motif., 11 (6): [PMID:32551006 ] [10.1021/acsmedchemlett.0c00095 ]