(S)-4-acrylamido-N-(5-(5-(2-amino-3-phenylpropanamido)pyridin-3-yl)-1H-indazol-3-yl)benzamide

ID: ALA5274920

Chembl Id: CHEMBL5274920

Max Phase: Preclinical

Molecular Formula: C31H27N7O3

Molecular Weight: 545.60

Associated Items:

Names and Identifiers

Canonical SMILES:  C=CC(=O)Nc1ccc(C(=O)Nc2n[nH]c3ccc(-c4cncc(NC(=O)[C@@H](N)Cc5ccccc5)c4)cc23)cc1

Standard InChI:  InChI=1S/C31H27N7O3/c1-2-28(39)34-23-11-8-20(9-12-23)30(40)36-29-25-16-21(10-13-27(25)37-38-29)22-15-24(18-33-17-22)35-31(41)26(32)14-19-6-4-3-5-7-19/h2-13,15-18,26H,1,14,32H2,(H,34,39)(H,35,41)(H2,36,37,38,40)/t26-/m0/s1

Standard InChI Key:  RKKBVXKJICHLRV-SANMLTNESA-N

Alternative Forms

  1. Parent:

    ALA5274920

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Associated Targets(Human)

CDK7 Tchem Cyclin-dependent kinase 7 (1512 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CDK2 Tchem Cyclin-dependent kinase 2 (9050 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: 545.60Molecular Weight (Monoisotopic): 545.2175AlogP: 4.51#Rotatable Bonds: 9
Polar Surface Area: 154.89Molecular Species: NEUTRALHBA: 6HBD: 5
#RO5 Violations: 1HBA (Lipinski): 10HBD (Lipinski): 6#RO5 Violations (Lipinski): 2
CX Acidic pKa: 11.98CX Basic pKa: 8.00CX LogP: 3.94CX LogD: 3.25
Aromatic Rings: 5Heavy Atoms: 41QED Weighted: 0.17Np Likeness Score: -0.95

References

1. Yang B, Zhang H, Li N, Gao L, Jiang H, Kan W, Yuan H, Li J, Zhao D, Xiong B, Zhou Y, Guo D, Liu T..  (2022)  Discovery of Novel N-(5-(Pyridin-3-yl)-1H-indazol-3-yl)benzamide Derivatives as Potent Cyclin-Dependent Kinase 7 Inhibitors for the Treatment of Autosomal Dominant Polycystic Kidney Disease.,  65  (23.0): [PMID:36384292] [10.1021/acs.jmedchem.2c01334]

Source