1-(3-fluoro-4-(3-(1-methyl-1H-pyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl)-5-(trifluoromethyl)phenyl)-N-methylmethanamine

ID: ALA5289612

Chembl Id: CHEMBL5289612

Max Phase: Preclinical

Molecular Formula: C19H16F4N6

Molecular Weight: 404.37

Names and Identifiers

Canonical SMILES:  CNCc1cc(F)c(-c2cc3c(-c4cnn(C)c4)n[nH]c3cn2)c(C(F)(F)F)c1

Standard InChI:  InChI=1S/C19H16F4N6/c1-24-6-10-3-13(19(21,22)23)17(14(20)4-10)15-5-12-16(8-25-15)27-28-18(12)11-7-26-29(2)9-11/h3-5,7-9,24H,6H2,1-2H3,(H,27,28)

Standard InChI Key:  WECCALUSSAUMLJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5289612

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 404.37

Molecular Weight (Monoisotopic): 404.1373

AlogP: 3.90

#Rotatable Bonds: 4

Polar Surface Area: 71.42

Molecular Species: BASE

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.30

CX Basic pKa: 9.01

CX LogP: 2.30

CX LogD: 1.66

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.51

Np Likeness Score: -1.41

References

1. Ye Q, Liu K, Ye HF, Pan J, Sokolsky A, Wang A, Zhang K, Hummel JR, Kong L, Behshad E, He X, Conlen P, Stump K, Ye M, Diamond S, Covington M, Yeleswaram S, Atasoylu O, Vechorkin O, Yao W..  (2023)  Discovery of Pyrazolopyridine Derivatives as HPK1 Inhibitors.,  14  (1.0): [PMID:36655125] [10.1021/acsmedchemlett.2c00238]

Source

Source(1):

• Scientific Literature