US9428501, 58

ID: ALA3969654

PubChem CID: 118378631

Max Phase: Preclinical

Molecular Formula: C32H36F3N7O2

Molecular Weight: 607.68

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOc1cnc(CN2CCC(n3cc4cc(C(=O)N5CCN(Cc6ccc(C(F)(F)F)cc6)CC5)ccc4n3)CC2)cn1

Standard InChI:  InChI=1S/C32H36F3N7O2/c1-2-44-30-19-36-27(18-37-30)22-39-11-9-28(10-12-39)42-21-25-17-24(5-8-29(25)38-42)31(43)41-15-13-40(14-16-41)20-23-3-6-26(7-4-23)32(33,34)35/h3-8,17-19,21,28H,2,9-16,20,22H2,1H3

Standard InChI Key:  QSBPMVRDJQONFS-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3969654

   [2-[1-[(5-Ethoxypyrazin-2-yl)methyl]piperidin-4-yl]indazol-5-yl]-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone

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: 607.68

Molecular Weight (Monoisotopic): 607.2883

AlogP: 5.04

#Rotatable Bonds: 8

Polar Surface Area: 79.62

Molecular Species: NEUTRAL

HBA: 8

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 7.45

CX LogP: 3.71

CX LogD: 3.36

Aromatic Rings: 4

Heavy Atoms: 44

QED Weighted: 0.28

Np Likeness Score: -1.50

References

1.  (2016)  Bicyclic nitrogen-containing aromatic heterocyclic amide compound, 

Source

Source(1):

• BindingDB Database