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(4-amino-2-((2S)-bicyclo[2.2.1]heptan-2-ylamino)thiazol-5-yl)(2-nitrophenyl)methanone

ID: ALA5202522

Chembl Id: CHEMBL5202522

PubChem CID: 135248847

Max Phase: Preclinical

Molecular Formula: C17H18N4O3S

Molecular Weight: 358.42

Associated Items:

Names and Identifiers

Canonical SMILES:  Nc1nc(N[C@H]2CC3CCC2C3)sc1C(=O)c1ccccc1[N+](=O)[O-]

Standard InChI:  InChI=1S/C17H18N4O3S/c18-16-15(14(22)11-3-1-2-4-13(11)21(23)24)25-17(20-16)19-12-8-9-5-6-10(12)7-9/h1-4,9-10,12H,5-8,18H2,(H,19,20)/t9?,10?,12-/m0/s1

Standard InChI Key:  JRNXAQINDCOHGS-CBINBANVSA-N

Alternative Forms

  1. Parent:

    ALA5202522

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Associated Targets(Human)

CDK7 Tchem Cyclin-dependent kinase 7 (1512 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CDK9 Tchem Cyclin-dependent kinase 9 (2495 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CDK2 Tchem Cyclin-dependent kinase 2 (9050 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CCNT1 Tchem CDK9/Cyclin T (16 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CDK1 Tchem Cyclin-dependent kinase 1/cyclin B (899 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CDK5 Tchem Cyclin-dependent kinase 5/CDK5 activator 1 (3697 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CDK2 Tchem Cyclin-dependent kinase 2/cyclin A (2220 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

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 358.42Molecular Weight (Monoisotopic): 358.1100AlogP: 3.47#Rotatable Bonds: 5
Polar Surface Area: 111.15Molecular Species: NEUTRALHBA: 7HBD: 2
#RO5 Violations: HBA (Lipinski): 7HBD (Lipinski): 3#RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: 2.33CX LogP: 4.28CX LogD: 4.28
Aromatic Rings: 2Heavy Atoms: 25QED Weighted: 0.48Np Likeness Score: -1.16

References

1. Xie Z, Hou S, Yang X, Duan Y, Han J, Wang Q, Liao C..  (2022)  Lessons Learned from Past Cyclin-Dependent Kinase Drug Discovery Efforts.,  65  (9.0): [PMID:35235745] [10.1021/acs.jmedchem.1c02190]
2. Huang Z, Wang T, Wang C, Fan Y..  (2022)  CDK9 inhibitors in cancer research.,  13  (6.0): [PMID:35814933] [10.1039/d2md00040g]

Source