(R)-2-(3,5-difluoro-4-hydroxyphenylamino)-8-isopentyl-5,7-dimethyl-7,8-dihydropteridin-6(5H)-one

ID: ALA3604889

Chembl Id: CHEMBL3604889

PubChem CID: 44141269

Max Phase: Preclinical

Molecular Formula: C19H23F2N5O2

Molecular Weight: 391.42

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)CCN1c2nc(Nc3cc(F)c(O)c(F)c3)ncc2N(C)C(=O)[C@H]1C

Standard InChI:  InChI=1S/C19H23F2N5O2/c1-10(2)5-6-26-11(3)18(28)25(4)15-9-22-19(24-17(15)26)23-12-7-13(20)16(27)14(21)8-12/h7-11,27H,5-6H2,1-4H3,(H,22,23,24)/t11-/m1/s1

Standard InChI Key:  DTEKTGDVSARYDS-LLVKDONJSA-N

Alternative Forms

1. Parent:

   

   ALA3604889

   (7r)-2-[(3,5-Difluoro-4-Hydroxyphenyl)amino]-5,7-Dimethyl-8-(3-Methylbutyl)-7,8-Dihydropteridin-6(5h)-One

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 391.42

Molecular Weight (Monoisotopic): 391.1820

AlogP: 3.42

#Rotatable Bonds: 5

Polar Surface Area: 81.59

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.28

CX Basic pKa: 4.19

CX LogP: 3.84

CX LogD: 3.78

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.76

Np Likeness Score: -0.87

References

1. Jain R, Mathur M, Lan J, Costales A, Atallah G, Ramurthy S, Subramanian S, Setti L, Feucht P, Warne B, Doyle L, Basham S, Jefferson AB, Lindvall M, Appleton BA, Shafer CM..  (2015)  Discovery of Potent and Selective RSK Inhibitors as Biological Probes.,  58  (17): [PMID:26270416] [10.1021/acs.jmedchem.5b00450]

Source

Source(1):

• Scientific Literature