2-(3,7-dimethyl-5-oxo-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrimidin-6-yl)-N-(5-(2-fluorobenzyl)thiazol-2-yl)acetamide

ID: ALA5185626

Chembl Id: CHEMBL5185626

Cas Number: 1214561-09-7

PubChem CID: 46969799

Max Phase: Preclinical

Molecular Formula: C19H17FN6O2S

Molecular Weight: 412.45

Names and Identifiers

Canonical SMILES:  Cc1[nH]c2nnc(C)n2c(=O)c1CC(=O)Nc1ncc(Cc2ccccc2F)s1

Standard InChI:  InChI=1S/C19H17FN6O2S/c1-10-14(17(28)26-11(2)24-25-18(26)22-10)8-16(27)23-19-21-9-13(29-19)7-12-5-3-4-6-15(12)20/h3-6,9H,7-8H2,1-2H3,(H,22,25)(H,21,23,27)

Standard InChI Key:  DKCQZXASVNYNLW-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5185626

   Hpk1-IN-8

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: 412.45

Molecular Weight (Monoisotopic): 412.1118

AlogP: 2.40

#Rotatable Bonds: 5

Polar Surface Area: 105.04

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.99

CX Basic pKa: 0.22

CX LogP: 2.31

CX LogD: 2.21

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.52

Np Likeness Score: -2.30

References

1. Zhu Q, Chen N, Tian X, Zhou Y, You Q, Xu X..  (2022)  Hematopoietic Progenitor Kinase 1 in Tumor Immunology: A Medicinal Chemistry Perspective.,  65  (12.0): [PMID:35696642] [10.1021/acs.jmedchem.2c00172]

Source

Source(1):

• Scientific Literature