2,6-Difluoro-4-(6-(isobutylamino)-4-(4-(4-methylpiperazin-1-yl)phenyl)pyridin-3-yl)phenol

ID: ALA3604883

Chembl Id: CHEMBL3604883

PubChem CID: 122186116

Max Phase: Preclinical

Molecular Formula: C26H30F2N4O

Molecular Weight: 452.55

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)CNc1cc(-c2ccc(N3CCN(C)CC3)cc2)c(-c2cc(F)c(O)c(F)c2)cn1

Standard InChI:  InChI=1S/C26H30F2N4O/c1-17(2)15-29-25-14-21(22(16-30-25)19-12-23(27)26(33)24(28)13-19)18-4-6-20(7-5-18)32-10-8-31(3)9-11-32/h4-7,12-14,16-17,33H,8-11,15H2,1-3H3,(H,29,30)

Standard InChI Key:  RTHBKFCPLFHNBB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3604883

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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: 452.55

Molecular Weight (Monoisotopic): 452.2388

AlogP: 5.22

#Rotatable Bonds: 6

Polar Surface Area: 51.63

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 6.15

CX Basic pKa: 8.13

CX LogP: 4.38

CX LogD: 4.27

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.54

Np Likeness Score: -0.79

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