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(3R*,4R*)-4-((3-Methyl-2-oxo-1,2-dihydro-1,7-naphthyridin-8-yl)amino)-N-((R)-tetrahydro-2H-pyran-3-yl)piperidine-3-carboxamide ID: ALA4745677
PubChem CID: 162648637
Max Phase: Preclinical
Molecular Formula: C20H27N5O3
Molecular Weight: 385.47
Molecule Type: Unknown
This compound is available for customization.
Associated Items:
Names and Identifiers Canonical SMILES: Cc1cc2ccnc(N[C@@H]3CCNC[C@H]3C(=O)N[C@@H]3CCCOC3)c2[nH]c1=O
Standard InChI: InChI=1S/C20H27N5O3/c1-12-9-13-4-7-22-18(17(13)25-19(12)26)24-16-5-6-21-10-15(16)20(27)23-14-3-2-8-28-11-14/h4,7,9,14-16,21H,2-3,5-6,8,10-11H2,1H3,(H,22,24)(H,23,27)(H,25,26)/t14-,15-,16-/m1/s1
Standard InChI Key: STRKXNWUDKIREF-BZUAXINKSA-N
Molfile:
RDKit 2D
28 31 0 0 0 0 0 0 0 0999 V2000
3.4324 -13.2236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8490 -14.0427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8462 -13.2200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1375 -12.8147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1393 -14.4521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4304 -14.0407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7236 -14.4466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7194 -15.2657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4283 -15.6771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1414 -15.2695 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0102 -15.6716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4256 -16.4943 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5573 -14.4502 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.2644 -14.0404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9711 -14.4535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6761 -14.0473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6790 -13.2298 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.9708 -12.8201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2597 -13.2280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9686 -15.2707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2596 -15.6771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6750 -15.6815 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.3840 -15.2751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0891 -15.6894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7960 -15.2865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8027 -14.4690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0965 -14.0560 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3834 -14.4606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 6 2 0
5 2 2 0
2 3 1 0
3 4 2 0
4 1 1 0
5 6 1 0
5 10 1 0
6 7 1 0
7 8 2 0
8 9 1 0
9 10 1 0
8 11 1 0
9 12 2 0
2 13 1 0
14 13 1 6
14 15 1 0
14 19 1 0
15 16 1 0
16 17 1 0
17 18 1 0
18 19 1 0
15 20 1 1
20 21 2 0
20 22 1 0
23 22 1 1
23 24 1 0
23 28 1 0
24 25 1 0
25 26 1 0
26 27 1 0
27 28 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
Calculated Properties Molecular Weight: 385.47Molecular Weight (Monoisotopic): 385.2114AlogP: 0.92#Rotatable Bonds: 4Polar Surface Area: 108.14Molecular Species: BASEHBA: 6HBD: 4#RO5 Violations: ┄HBA (Lipinski): 8HBD (Lipinski): 4#RO5 Violations (Lipinski): ┄CX Acidic pKa: 12.99CX Basic pKa: 9.25CX LogP: -0.07CX LogD: -1.93Aromatic Rings: 2Heavy Atoms: 28QED Weighted: 0.62Np Likeness Score: -0.54
References 1. Watson RJ,Bamborough P,Barnett H,Chung CW,Davis R,Gordon L,Grandi P,Petretich M,Phillipou A,Prinjha RK,Rioja I,Soden P,Werner T,Demont EH. (2020) GSK789: A Selective Inhibitor of the First Bromodomains (BD1) of the Bromo and Extra Terminal Domain (BET) Proteins., 63 (17): [PMID:32691589 ] [10.1021/acs.jmedchem.0c00614 ]