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

ID: ALA3604792

Chembl Id: CHEMBL3604792

PubChem CID: 122186029

Max Phase: Preclinical

Molecular Formula: C21H19F2N3O

Molecular Weight: 367.40

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Oc1c(F)cc(-c2cnccc2-c2ccc(N3CCNCC3)cc2)cc1F

Standard InChI:  InChI=1S/C21H19F2N3O/c22-19-11-15(12-20(23)21(19)27)18-13-25-6-5-17(18)14-1-3-16(4-2-14)26-9-7-24-8-10-26/h1-6,11-13,24,27H,7-10H2

Standard InChI Key:  VAMWJMVATUYTLB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3604792

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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: 367.40

Molecular Weight (Monoisotopic): 367.1496

AlogP: 3.81

#Rotatable Bonds: 3

Polar Surface Area: 48.39

Molecular Species: BASE

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.34

CX Basic pKa: 8.89

CX LogP: 2.61

CX LogD: 2.46

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.74

Np Likeness Score: -0.64

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