N-(2-((2S,4S)-4-Amino-2-(hydroxymethyl)pyrrolidin-1-yl)-5-fluorophenyl)-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide

ID: ALA5285089

Chembl Id: CHEMBL5285089

Max Phase: Preclinical

Molecular Formula: C23H23F2N5O3

Molecular Weight: 455.47

Names and Identifiers

Canonical SMILES:  COc1cccc(F)c1-c1nccc(C(=O)Nc2cc(F)ccc2N2C[C@@H](N)C[C@H]2CO)n1

Standard InChI:  InChI=1S/C23H23F2N5O3/c1-33-20-4-2-3-16(25)21(20)22-27-8-7-17(28-22)23(32)29-18-9-13(24)5-6-19(18)30-11-14(26)10-15(30)12-31/h2-9,14-15,31H,10-12,26H2,1H3,(H,29,32)/t14-,15-/m0/s1

Standard InChI Key:  SUBYPZBREZXPCW-GJZGRUSLSA-N

Alternative Forms

1. Parent:

   

   ALA5285089

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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: 455.47

Molecular Weight (Monoisotopic): 455.1769

AlogP: 2.58

#Rotatable Bonds: 6

Polar Surface Area: 113.60

Molecular Species: BASE

HBA: 7

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.64

CX Basic pKa: 9.52

CX LogP: 2.68

CX LogD: 0.59

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.52

Np Likeness Score: -1.13

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