6-(2-fluoro-6-methoxyphenyl)-1-(6-(pyrrolidin-1-yl)pyridin-2-yl)-1H-pyrazolo[4,3-c]pyridine

ID: ALA4763505

PubChem CID: 162659515

Max Phase: Preclinical

Molecular Formula: C22H20FN5O

Molecular Weight: 389.43

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cccc(F)c1-c1cc2c(cn1)cnn2-c1cccc(N2CCCC2)n1

Standard InChI:  InChI=1S/C22H20FN5O/c1-29-19-7-4-6-16(23)22(19)17-12-18-15(13-24-17)14-25-28(18)21-9-5-8-20(26-21)27-10-2-3-11-27/h4-9,12-14H,2-3,10-11H2,1H3

Standard InChI Key:  XIQVWHWRHMNJTC-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    4.1860   -6.0166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1849   -6.8440    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8997   -7.2569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8980   -5.6038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6133   -6.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6182   -6.8394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4056   -7.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8876   -6.4187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3978   -5.7530    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6481   -4.9670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4715   -5.6043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4748   -4.7783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7610   -4.3661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0457   -4.7788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1901   -4.3673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7628   -6.0166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0450   -5.6110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1918   -3.5423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7680   -6.8415    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4560   -4.7955    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7063   -4.0103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1505   -3.3995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3409   -3.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0943   -4.3643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5124   -3.8344    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1228   -4.3827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8351   -3.9663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6591   -3.1602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8382   -3.0785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
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  5  4  2  0
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  1 11  1  0
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 15 18  1  0
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 10 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 10  1  0
 21 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 25  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4763505

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 389.43

Molecular Weight (Monoisotopic): 389.1652

AlogP: 4.23

#Rotatable Bonds: 4

Polar Surface Area: 56.07

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.97

CX LogP: 4.36

CX LogD: 4.36

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.52

Np Likeness Score: -1.46

References

1. Yu EC,Methot JL,Fradera X,Lesburg CA,Lacey BM,Siliphaivanh P,Liu P,Smith DM,Xu Z,Piesvaux JA,Kawamura S,Xu H,Miller JR,Bittinger M,Pasternak A.  (2021)  Identification of Potent Reverse Indazole Inhibitors for HPK1.,  12  (3.0): [PMID:33738073] [10.1021/acsmedchemlett.0c00672]

Source

Source(1):

• Scientific Literature