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

ID: ALA3604787

Chembl Id: CHEMBL3604787

PubChem CID: 122186024

Max Phase: Preclinical

Molecular Formula: C22H21F2N3O

Molecular Weight: 381.43

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN1CCN(c2cccc(-c3ccncc3-c3cc(F)c(O)c(F)c3)c2)CC1

Standard InChI:  InChI=1S/C22H21F2N3O/c1-26-7-9-27(10-8-26)17-4-2-3-15(11-17)18-5-6-25-14-19(18)16-12-20(23)22(28)21(24)13-16/h2-6,11-14,28H,7-10H2,1H3

Standard InChI Key:  AJGHEMDMZKKTSJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3604787

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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: 381.43

Molecular Weight (Monoisotopic): 381.1653

AlogP: 4.15

#Rotatable Bonds: 3

Polar Surface Area: 39.60

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.26

CX Basic pKa: 8.08

CX LogP: 3.07

CX LogD: 3.07

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.74

Np Likeness Score: -0.80

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