7-(Cyclopropylmethyl)-5,6-diphenyl-3-((tetrahydro-2H-pyran-4-yl)methyl)-3,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-imine

ID: ALA5183832

Chembl Id: CHEMBL5183832

PubChem CID: 53497512

Max Phase: Preclinical

Molecular Formula: C28H30N4O

Molecular Weight: 438.58

Associated Items:

Names and Identifiers

Canonical SMILES:  N=c1c2c(-c3ccccc3)c(-c3ccccc3)n(CC3CC3)c2ncn1CC1CCOCC1

Standard InChI:  InChI=1S/C28H30N4O/c29-27-25-24(22-7-3-1-4-8-22)26(23-9-5-2-6-10-23)32(18-20-11-12-20)28(25)30-19-31(27)17-21-13-15-33-16-14-21/h1-10,19-21,29H,11-18H2

Standard InChI Key:  NFUAFLCBLDJZPL-UHFFFAOYSA-N

Associated Targets(Human)

PC-3M (435 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: 438.58Molecular Weight (Monoisotopic): 438.2420AlogP: 5.49#Rotatable Bonds: 6
Polar Surface Area: 55.83Molecular Species: BASEHBA: 5HBD: 1
#RO5 Violations: 1HBA (Lipinski): 5HBD (Lipinski): 1#RO5 Violations (Lipinski): 1
CX Acidic pKa: CX Basic pKa: 8.64CX LogP: 4.92CX LogD: 3.69
Aromatic Rings: 4Heavy Atoms: 33QED Weighted: 0.43Np Likeness Score: -0.64

References

1. Frankowski KJ, Patnaik S, Wang C, Southall N, Dutta D, De S, Li D, Dextras C, Lin YH, Bryant-Connah M, Davis D, Wang F, Wachsmuth LM, Shah P, Williams J, Kabir M, Zhu E, Baljinnyam B, Wang A, Xu X, Norton J, Ferrer M, Titus S, Simeonov A, Zheng W, Mathews Griner LA, Jadhav A, Aubé J, Henderson MJ, Rudloff U, Schoenen FJ, Huang S, Marugan JJ..  (2022)  Discovery and Optimization of Pyrrolopyrimidine Derivatives as Selective Disruptors of the Perinucleolar Compartment, a Marker of Tumor Progression toward Metastasis.,  65  (12.0): [PMID:35696646] [10.1021/acs.jmedchem.2c00204]

Source