US9428501, 50

ID: ALA3941150

PubChem CID: 118378672

Max Phase: Preclinical

Molecular Formula: C31H34F3N7O2

Molecular Weight: 593.65

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cnc(CN2CCC(c3ccn4nc(C(=O)N5CCN(Cc6ccc(C(F)(F)F)cc6)CC5)cc4c3)CC2)cn1

Standard InChI:  InChI=1S/C31H34F3N7O2/c1-43-29-19-35-26(18-36-29)21-38-9-6-23(7-10-38)24-8-11-41-27(16-24)17-28(37-41)30(42)40-14-12-39(13-15-40)20-22-2-4-25(5-3-22)31(32,33)34/h2-5,8,11,16-19,23H,6-7,9-10,12-15,20-21H2,1H3

Standard InChI Key:  ZNDKEFQVZIOPLS-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3941150

   [5-[1-[(5-Methoxypyrazin-2-yl)methyl]piperidin-4-yl]pyrazolo[1,5-a]pyridin-2-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: 593.65

Molecular Weight (Monoisotopic): 593.2726

AlogP: 4.49

#Rotatable Bonds: 7

Polar Surface Area: 79.10

Molecular Species: NEUTRAL

HBA: 8

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 7.55

CX LogP: 3.93

CX LogD: 3.53

Aromatic Rings: 4

Heavy Atoms: 43

QED Weighted: 0.31

Np Likeness Score: -1.51

References

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

Source

Source(1):

• BindingDB Database