6-(2-Fluoro-6-methylphenyl)-1-(4-(4-methylpiperazin-1-yl)phenyl)-1H-indazole

ID: ALA4741876

PubChem CID: 162646523

Max Phase: Preclinical

Molecular Formula: C25H25FN4

Molecular Weight: 400.50

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cccc(F)c1-c1ccc2cnn(-c3ccc(N4CCN(C)CC4)cc3)c2c1

Standard InChI:  InChI=1S/C25H25FN4/c1-18-4-3-5-23(26)25(18)19-6-7-20-17-27-30(24(20)16-19)22-10-8-21(9-11-22)29-14-12-28(2)13-15-29/h3-11,16-17H,12-15H2,1-2H3

Standard InChI Key:  GONTZZGHVIOSOV-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4741876

   ---

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: 400.50

Molecular Weight (Monoisotopic): 400.2063

AlogP: 4.89

#Rotatable Bonds: 3

Polar Surface Area: 24.30

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.91

CX LogP: 5.34

CX LogD: 4.71

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.49

Np Likeness Score: -1.41

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