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

ID: ALA5284433

Chembl Id: CHEMBL5284433

Max Phase: Preclinical

Molecular Formula: C29H26FN7O3

Molecular Weight: 539.57

Associated Items:

Names and Identifiers

Canonical SMILES:  COc1cccc(F)c1-c1nccc(C(=O)Nc2ccc(-c3ncccc3C#N)cc2N2C[C@@H](N)C[C@H]2CO)n1

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

Standard InChI Key:  HENRITOGWFFGGA-PMACEKPBSA-N

Alternative Forms

  1. Parent:

    ALA5284433

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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
MAP4K2 Tchem Mitogen-activated protein kinase kinase kinase kinase 2 (2692 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
STK4 Tchem Serine/threonine-protein kinase MST1 (2643 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
KCNH2 Tclin HERG (29587 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

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 539.57Molecular Weight (Monoisotopic): 539.2081AlogP: 3.38#Rotatable Bonds: 7
Polar Surface Area: 150.28Molecular Species: BASEHBA: 9HBD: 3
#RO5 Violations: 1HBA (Lipinski): 10HBD (Lipinski): 4#RO5 Violations (Lipinski): 1
CX Acidic pKa: 13.86CX Basic pKa: 9.52CX LogP: 3.19CX LogD: 1.10
Aromatic Rings: 4Heavy Atoms: 40QED Weighted: 0.32Np Likeness Score: -1.16

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