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

ID: ALA4760447

PubChem CID: 155817683

Max Phase: Preclinical

Molecular Formula: C23H23FN6O

Molecular Weight: 418.48

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cccc(F)c1-c1cc2c(cn1)cnn2-c1cccc(N2CCN(C)CC2)n1

Standard InChI:  InChI=1S/C23H23FN6O/c1-28-9-11-29(12-10-28)21-7-4-8-22(27-21)30-19-13-18(25-14-16(19)15-26-30)23-17(24)5-3-6-20(23)31-2/h3-8,13-15H,9-12H2,1-2H3

Standard InChI Key:  KAOYHQWWTGUIBS-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   16.1251   -8.0172    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6400   -7.3578    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3291   -6.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4532   -5.9851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.5837   -5.2045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3393   -5.9821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7346   -5.4572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2829   -6.0691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0782   -5.8975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3307   -5.1199    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.7814   -4.5136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 28 31  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4760447

   ---

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: 418.48

Molecular Weight (Monoisotopic): 418.1917

AlogP: 3.38

#Rotatable Bonds: 4

Polar Surface Area: 59.31

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.73

CX LogP: 3.80

CX LogD: 3.31

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.51

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