(R)-3-(6-(6-azaspiro[2.5]octan-4-yloxy)pyrazin-2-yl)-5-(2,6-difluorophenyl)-1H-indazole

ID: ALA3393706

Chembl Id: CHEMBL3393706

PubChem CID: 67960061

Max Phase: Preclinical

Molecular Formula: C24H21F2N5O

Molecular Weight: 433.46

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Fc1cccc(F)c1-c1ccc2[nH]nc(-c3cncc(O[C@H]4CNCCC45CC5)n3)c2c1

Standard InChI:  InChI=1S/C24H21F2N5O/c25-16-2-1-3-17(26)22(16)14-4-5-18-15(10-14)23(31-30-18)19-11-28-13-21(29-19)32-20-12-27-9-8-24(20)6-7-24/h1-5,10-11,13,20,27H,6-9,12H2,(H,30,31)/t20-/m0/s1

Standard InChI Key:  FCGLYPSBPNFQRF-FQEVSTJZSA-N

Alternative Forms

1. Parent:

   

   ALA3393706

   3-{6-[(4r)-6-Azaspiro[2.5]oct-4-Yloxy]pyrazin-2-Yl}-5-(2,6-Difluorophenyl)-1h-Indazole

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: 433.46

Molecular Weight (Monoisotopic): 433.1714

AlogP: 4.49

#Rotatable Bonds: 4

Polar Surface Area: 75.72

Molecular Species: BASE

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.48

CX Basic pKa: 9.31

CX LogP: 3.81

CX LogD: 2.10

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.50

Np Likeness Score: -0.42

References

1. Wang HL, Cee VJ, Chavez F, Lanman BA, Reed AB, Wu B, Guerrero N, Lipford JR, Sastri C, Winston J, Andrews KL, Huang X, Lee MR, Mohr C, Xu Y, Zhou Y, Tasker AS..  (2015)  The discovery of novel 3-(pyrazin-2-yl)-1H-indazoles as potent pan-Pim kinase inhibitors.,  25  (4): [PMID:25597005] [10.1016/j.bmcl.2014.12.068]

Source

Source(1):

• Scientific Literature