N-(5-(((5-(tert-butyl)oxazol-2-yl)methyl)thio)thiazol-2-yl)-1-((1-(2-(((1R,2S,5R)-2-isopropyl-5-methylcyclohexyl)oxy)acetyl)piperidin-4-yl)methyl)piperidine-4-carboxamide

ID: ALA5197656

Chembl Id: CHEMBL5197656

PubChem CID: 168287796

Max Phase: Preclinical

Molecular Formula: C35H55N5O4S2

Molecular Weight: 673.99

Associated Items:

Names and Identifiers

Canonical SMILES:  CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OCC(=O)N1CCC(CN2CCC(C(=O)Nc3ncc(SCc4ncc(C(C)(C)C)o4)s3)CC2)CC1

Standard InChI:  InChI=1S/C35H55N5O4S2/c1-23(2)27-8-7-24(3)17-28(27)43-21-31(41)40-15-9-25(10-16-40)20-39-13-11-26(12-14-39)33(42)38-34-37-19-32(46-34)45-22-30-36-18-29(44-30)35(4,5)6/h18-19,23-28H,7-17,20-22H2,1-6H3,(H,37,38,42)/t24-,27+,28-/m1/s1

Standard InChI Key:  OHHQKWZNXROAGM-FQLPYIGMSA-N

Alternative Forms

  1. Parent:

    ALA5197656

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Associated Targets(Human)

CDK9 Tchem Cyclin-dependent kinase 9 (2495 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CCNT1 Tchem Cyclin T1 (379 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: 673.99Molecular Weight (Monoisotopic): 673.3695AlogP: 7.09#Rotatable Bonds: 11
Polar Surface Area: 100.80Molecular Species: BASEHBA: 9HBD: 1
#RO5 Violations: 2HBA (Lipinski): 9HBD (Lipinski): 1#RO5 Violations (Lipinski): 2
CX Acidic pKa: 7.95CX Basic pKa: 9.55CX LogP: 4.07CX LogD: 3.45
Aromatic Rings: 2Heavy Atoms: 46QED Weighted: 0.25Np Likeness Score: -1.22

References

1. Li J, Liu T, Song Y, Wang M, Liu L, Zhu H, Li Q, Lin J, Jiang H, Chen K, Zhao K, Wang M, Zhou H, Lin H, Luo C..  (2022)  Discovery of Small-Molecule Degraders of the CDK9-Cyclin T1 Complex for Targeting Transcriptional Addiction in Prostate Cancer.,  65  (16.0): [PMID:35925880] [10.1021/acs.jmedchem.2c00257]

Source