3-(2-butynyl)-6-(2-oxo-1,2,3,4-tetrahydro-quinoline-6-carbonyl)-2-[(S)-1-(4-trifluoromethylphenyl)ethylamino]-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-one hydrochloride

ID: ALA3731131

Chembl Id: CHEMBL3731131

PubChem CID: 66688823

Max Phase: Preclinical

Molecular Formula: C30H29ClF3N5O3

Molecular Weight: 563.58

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  CC#CCn1c(N[C@@H](C)c2ccc(C(F)(F)F)cc2)nc2c(c1=O)CN(C(=O)c1ccc3c(c1)CCC(=O)N3)CC2.Cl

Standard InChI:  InChI=1S/C30H28F3N5O3.ClH/c1-3-4-14-38-28(41)23-17-37(27(40)21-7-11-24-20(16-21)8-12-26(39)35-24)15-13-25(23)36-29(38)34-18(2)19-5-9-22(10-6-19)30(31,32)33;/h5-7,9-11,16,18H,8,12-15,17H2,1-2H3,(H,34,36)(H,35,39);1H/t18-;/m0./s1

Standard InChI Key:  ZBRMWBFZLTWTRV-FERBBOLQSA-N

Associated Targets(Human)

PRLHR Tchem Prolactin-releasing peptide receptor (450 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Rattus norvegicus (775804 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: 563.58Molecular Weight (Monoisotopic): 563.2144AlogP: 4.54#Rotatable Bonds: 5
Polar Surface Area: 96.33Molecular Species: NEUTRALHBA: 6HBD: 2
#RO5 Violations: 1HBA (Lipinski): 8HBD (Lipinski): 2#RO5 Violations (Lipinski): 1
CX Acidic pKa: 13.35CX Basic pKa: 3.27CX LogP: 3.98CX LogD: 3.98
Aromatic Rings: 3Heavy Atoms: 41QED Weighted: 0.44Np Likeness Score: -1.26

References

1.  (2013)  Heterocyclic compounds for the treatment of stress-related conditions, 

Source