N-cycloheptyl-2-(4-cyclohexylpiperazin-1-yl)-6,7-dimethoxyquinazolin-4-amine

ID: ALA459463

Chembl Id: CHEMBL459463

PubChem CID: 44561332

Max Phase: Preclinical

Molecular Formula: C27H41N5O2

Molecular Weight: 467.66

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  COc1cc2nc(N3CCN(C4CCCCC4)CC3)nc(NC3CCCCCC3)c2cc1OC

Standard InChI:  InChI=1S/C27H41N5O2/c1-33-24-18-22-23(19-25(24)34-2)29-27(30-26(22)28-20-10-6-3-4-7-11-20)32-16-14-31(15-17-32)21-12-8-5-9-13-21/h18-21H,3-17H2,1-2H3,(H,28,29,30)

Standard InChI Key:  ISQMRAVNYHYMRP-UHFFFAOYSA-N

Associated Targets(Human)

CCR4 Tclin C-C chemokine receptor type 4 (2819 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Ccr4 C-C chemokine receptor type 4 (52 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: 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: 467.66Molecular Weight (Monoisotopic): 467.3260AlogP: 5.24#Rotatable Bonds: 6
Polar Surface Area: 62.75Molecular Species: BASEHBA: 7HBD: 1
#RO5 Violations: 1HBA (Lipinski): 7HBD (Lipinski): 1#RO5 Violations (Lipinski): 1
CX Acidic pKa: CX Basic pKa: 8.65CX LogP: 5.85CX LogD: 4.57
Aromatic Rings: 2Heavy Atoms: 34QED Weighted: 0.58Np Likeness Score: -0.93

References

1. Yokoyama K, Ishikawa N, Igarashi S, Kawano N, Hattori K, Miyazaki T, Ogino S, Matsumoto Y, Takeuchi M, Ohta M..  (2008)  Discovery of potent CCR4 antagonists: Synthesis and structure-activity relationship study of 2,4-diaminoquinazolines.,  16  (14): [PMID:18539035] [10.1016/j.bmc.2008.05.036]

Source