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(R)-N-(4-(3-Aminopyrrolidin-1-yl)-2-methylbenzo[d]thiazol-5-yl)-2-(2-fluoro-6-methoxyphenyl)pyrimidine-4-carboxamide

ID: ALA5277241

Max Phase: Preclinical

Molecular Formula: C24H23FN6O2S

Molecular Weight: 478.55

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  COc1cccc(F)c1-c1nccc(C(=O)Nc2ccc3sc(C)nc3c2N2CC[C@@H](N)C2)n1

Standard InChI:  InChI=1S/C24H23FN6O2S/c1-13-28-21-19(34-13)7-6-16(22(21)31-11-9-14(26)12-31)30-24(32)17-8-10-27-23(29-17)20-15(25)4-3-5-18(20)33-2/h3-8,10,14H,9,11-12,26H2,1-2H3,(H,30,32)/t14-/m1/s1

Standard InChI Key:  TZPUNPWJLMOANL-CQSZACIVSA-N

Molfile:  

 
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M  END

Alternative Forms

  1. Parent:

    ALA5277241

    ---

Associated Targets(Human)

MAP4K1 Tchem Mitogen-activated protein kinase kinase kinase kinase 1 (947 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
NTRK1 Tclin Nerve growth factor receptor Trk-A (7922 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
LCK Tclin Tyrosine-protein kinase LCK (9212 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PRKAA1 Tclin AMP-activated protein kinase, alpha-1 subunit (2493 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
FLT3 Tclin Tyrosine-protein kinase receptor FLT3 (13481 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PDGFRB Tclin Platelet-derived growth factor receptor beta (5195 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Topical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Calculated Properties

Molecular Weight: 478.55Molecular Weight (Monoisotopic): 478.1587AlogP: 4.00#Rotatable Bonds: 5
Polar Surface Area: 106.26Molecular Species: BASEHBA: 8HBD: 2
#RO5 Violations: HBA (Lipinski): 8HBD (Lipinski): 3#RO5 Violations (Lipinski):
CX Acidic pKa: 13.42CX Basic pKa: 9.83CX LogP: 3.46CX LogD: 1.10
Aromatic Rings: 4Heavy Atoms: 34QED Weighted: 0.45Np Likeness Score: -1.61

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