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

ID: ALA4784231

PubChem CID: 162666036

Max Phase: Preclinical

Molecular Formula: C18H14FN5O

Molecular Weight: 335.34

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C18H14FN5O/c1-25-15-5-2-4-12(19)18(15)13-8-14-11(9-21-13)10-22-24(14)17-7-3-6-16(20)23-17/h2-10H,1H3,(H2,20,23)

Standard InChI Key:  COEYBYRZCBPFHU-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 25 28  0  0  0  0  0  0  0  0999 V2000
    3.8140   -5.2609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8129   -6.0880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5275   -6.5008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5257   -4.8482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2409   -5.2573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2457   -6.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0330   -6.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5147   -5.6629    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0251   -4.9974    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2754   -4.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0997   -4.8486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1029   -4.0230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3895   -3.6109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6743   -4.0235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8181   -3.6121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3912   -5.2608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6736   -4.8554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8198   -2.7873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3965   -6.0856    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0829   -4.0401    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3333   -3.2551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7776   -2.6445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9683   -2.8242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7217   -3.6090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1391   -3.0793    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  6  2  0
  5  4  2  0
  4  1  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9  5  1  0
  9 10  1  0
  1 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 17  1  0
 16 11  1  0
 12 15  1  0
 16 17  2  0
 15 18  1  0
 16 19  1  0
 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
M  END

Alternative Forms

1. Parent:

   

   ALA4784231

   ---

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: 335.34

Molecular Weight (Monoisotopic): 335.1182

AlogP: 3.21

#Rotatable Bonds: 3

Polar Surface Area: 78.85

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.06

CX LogP: 3.02

CX LogD: 3.02

Aromatic Rings: 4

Heavy Atoms: 25

QED Weighted: 0.62

Np Likeness Score: -1.22

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