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

ID: ALA4763655

PubChem CID: 162661880

Max Phase: Preclinical

Molecular Formula: C24H25FN6O

Molecular Weight: 432.50

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cccc(F)c1-c1cc2c(cn1)cnn2-c1cccc(N2CC[C@H](N(C)C)C2)n1

Standard InChI:  InChI=1S/C24H25FN6O/c1-29(2)17-10-11-30(15-17)22-8-5-9-23(28-22)31-20-12-19(26-13-16(20)14-27-31)24-18(25)6-4-7-21(24)32-3/h4-9,12-14,17H,10-11,15H2,1-3H3/t17-/m0/s1

Standard InChI Key:  CORINSIPRISQBV-KRWDZBQOSA-N

Molfile:  

 
     RDKit          2D

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    4.5787   -6.1312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2867   -6.5402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9983   -6.1267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7784   -6.3752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2557   -5.7100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7706   -5.0507    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0186   -4.2720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8720   -4.9033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8752   -4.0852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4597   -4.0856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5838   -3.6780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0668   -3.3243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5161   -2.7193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7143   -2.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4699   -3.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8652   -3.1501    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4698   -3.6932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1753   -3.2808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0011   -2.4823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1879   -2.4014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9236   -3.6092    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0134   -4.4214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5822   -3.1253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 29 25  1  0
 27 30  1  6
 30 31  1  0
 30 32  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4763655

   ---

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: 432.50

Molecular Weight (Monoisotopic): 432.2074

AlogP: 3.77

#Rotatable Bonds: 5

Polar Surface Area: 59.31

Molecular Species: BASE

HBA: 7

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.11

CX LogP: 3.92

CX LogD: 2.21

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.48

Np Likeness Score: -1.50

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