N-(2-((2S,4S)-4-Amino-2-(hydroxymethyl)pyrrolidin-1-yl)-4-(4-cyano-2-methylpyridin-3-yl)phenyl)-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide

ID: ALA5279503

Chembl Id: CHEMBL5279503

Max Phase: Preclinical

Molecular Formula: C29H26FN7O3

Molecular Weight: 539.57

Names and Identifiers

Canonical SMILES:  COc1cccc(F)c1-c1nccc(C(=O)Nc2ccc(-c3cnccc3C#N)cc2N2C[C@@H](N)C[C@H]2CO)n1

Standard InChI:  InChI=1S/C29H26FN7O3/c1-40-26-4-2-3-22(30)27(26)28-34-10-8-24(35-28)29(39)36-23-6-5-17(21-14-33-9-7-18(21)13-31)11-25(23)37-15-19(32)12-20(37)16-38/h2-11,14,19-20,38H,12,15-16,32H2,1H3,(H,36,39)/t19-,20-/m0/s1

Standard InChI Key:  XCAXLCSQKKQKHA-PMACEKPBSA-N

Alternative Forms

1. Parent:

   

   ALA5279503

   ---

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: 539.57

Molecular Weight (Monoisotopic): 539.2081

AlogP: 3.38

#Rotatable Bonds: 7

Polar Surface Area: 150.28

Molecular Species: BASE

HBA: 9

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.92

CX Basic pKa: 9.52

CX LogP: 2.81

CX LogD: 0.72

Aromatic Rings: 4

Heavy Atoms: 40

QED Weighted: 0.32

Np Likeness Score: -1.07

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