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)-2-((3,3-Dimethyl-1-oxo-1,3-dihydroisobenzofuran-5-yl)amino)-4-((2-hydroxy-1-phenylethyl)amino)-N-isopropylpyrimidine-5-carboxamide ID: ALA4761304
PubChem CID: 142587251
Max Phase: Preclinical
Molecular Formula: C26H29N5O4
Molecular Weight: 475.55
Molecule Type: Unknown
This compound is available for customization.
Associated Items:
Names and Identifiers Canonical SMILES: CC(C)NC(=O)c1cnc(Nc2ccc3c(c2)C(C)(C)OC3=O)nc1N[C@H](CO)c1ccccc1
Standard InChI: InChI=1S/C26H29N5O4/c1-15(2)28-23(33)19-13-27-25(31-22(19)30-21(14-32)16-8-6-5-7-9-16)29-17-10-11-18-20(12-17)26(3,4)35-24(18)34/h5-13,15,21,32H,14H2,1-4H3,(H,28,33)(H2,27,29,30,31)/t21-/m1/s1
Standard InChI Key: CYJPFBCHYRZAJL-OAQYLSRUSA-N
Molfile:
RDKit 2D
35 38 0 0 0 0 0 0 0 0999 V2000
25.8660 -6.0342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.8648 -6.8622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.5803 -7.2755 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
27.2972 -6.8617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.2944 -6.0306 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
26.5784 -5.6211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.5760 -4.7954 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
27.2898 -4.3804 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.2873 -3.5547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.0061 -4.7911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.7199 -4.3761 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
28.0030 -3.1443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.0009 -2.3194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
27.2841 -1.9078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.5679 -2.3273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
26.5735 -3.1507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.0130 -7.2735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
28.7275 -6.8595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.4398 -7.2716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
29.4321 -5.6202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
28.7211 -6.0359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.1528 -6.0318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.1566 -6.8544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
30.9401 -7.1052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.4207 -6.4375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
30.9341 -5.7741 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.1857 -4.9877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
30.7215 -7.8983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
31.6515 -7.5146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.1481 -5.6230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.1479 -4.7973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.4332 -6.0359 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23.7180 -5.6233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.7178 -4.7976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.0030 -6.0363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 1 1 0
6 7 1 0
8 7 1 1
8 9 1 0
8 10 1 0
10 11 1 0
9 12 2 0
12 13 1 0
13 14 2 0
14 15 1 0
15 16 2 0
16 9 1 0
4 17 1 0
17 18 1 0
18 19 2 0
19 23 1 0
22 20 1 0
20 21 2 0
21 18 1 0
22 23 2 0
23 24 1 0
24 25 1 0
25 26 1 0
26 22 1 0
26 27 2 0
24 28 1 0
24 29 1 0
30 31 2 0
30 32 1 0
1 30 1 0
32 33 1 0
33 34 1 0
33 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: 475.55Molecular Weight (Monoisotopic): 475.2220AlogP: 3.91#Rotatable Bonds: 8Polar Surface Area: 125.47Molecular Species: NEUTRALHBA: 8HBD: 4#RO5 Violations: ┄HBA (Lipinski): 9HBD (Lipinski): 4#RO5 Violations (Lipinski): ┄CX Acidic pKa: 11.62CX Basic pKa: 3.46CX LogP: 4.08CX LogD: 4.08Aromatic Rings: 3Heavy Atoms: 35QED Weighted: 0.36Np Likeness Score: -0.55
References 1. Degnan AP,Kumi GK,Allard CW,Araujo EV,Johnson WL,Zimmermann K,Pearce BC,Sheriff S,Futran A,Li X,Locke GA,You D,Morrison J,Parrish KE,Stromko C,Murtaza A,Liu J,Johnson BM,Vite GD,Wittman MD. (2021) Discovery of Orally Active Isofuranones as Potent, Selective Inhibitors of Hematopoetic Progenitor Kinase 1., 12 (3): [PMID:33732413 ] [10.1021/acsmedchemlett.0c00660 ]