N-(2-((1S,4S)-2,5-Diazabicyclo[2.2.1]heptan-2-yl)-5-fluoro-4-(pyridin-3-yl)phenyl)-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide

ID: ALA5273201

Chembl Id: CHEMBL5273201

Max Phase: Preclinical

Molecular Formula: C28H24F2N6O2

Molecular Weight: 514.54

Names and Identifiers

Canonical SMILES:  COc1cccc(F)c1-c1nccc(C(=O)Nc2cc(F)c(-c3cccnc3)cc2N2C[C@@H]3C[C@H]2CN3)n1

Standard InChI:  InChI=1S/C28H24F2N6O2/c1-38-25-6-2-5-20(29)26(25)27-32-9-7-22(34-27)28(37)35-23-12-21(30)19(16-4-3-8-31-13-16)11-24(23)36-15-17-10-18(36)14-33-17/h2-9,11-13,17-18,33H,10,14-15H2,1H3,(H,35,37)/t17-,18-/m0/s1

Standard InChI Key:  LJQVZLFSJBQAQB-ROUUACIJSA-N

Alternative Forms

1. Parent:

   

   ALA5273201

   ---

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: 514.54

Molecular Weight (Monoisotopic): 514.1929

AlogP: 4.30

#Rotatable Bonds: 6

Polar Surface Area: 92.27

Molecular Species: BASE

HBA: 7

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.61

CX Basic pKa: 9.69

CX LogP: 4.01

CX LogD: 1.75

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.40

Np Likeness Score: -1.01

References

1. Sokolsky A, Vechorkin O, Hummel JR, Styduhar ED, Wang A, Nguyen MH, Ye HF, Liu K, Zhang K, Pan J, Ye Q, Atasoylu O, Behshad E, He X, Conlen P, Stump K, Ye M, Diamond S, Covington M, Yeleswaram S, Yao W..  (2023)  Potent and Selective Biaryl Amide Inhibitors of Hematopoietic Progenitor Kinase 1 (HPK1).,  14  (1.0): [PMID:36655134] [10.1021/acsmedchemlett.2c00241]

Source

Source(1):

• Scientific Literature