(4S)-4-benzyl-2-(3,4-dimethoxyphenyl)-3,4-dihydro-5H-pyrido[1'.2':1,2]imidazo [4,5-d][1,3]diazepin-5-one

ID: ALA3408420

Chembl Id: CHEMBL3408420

PubChem CID: 118730844

Max Phase: Preclinical

Molecular Formula: C25H22N4O3

Molecular Weight: 426.48

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  COc1ccc(C2=Nc3nc4ccccn4c3C(=O)[C@H](Cc3ccccc3)N2)cc1OC

Standard InChI:  InChI=1S/C25H22N4O3/c1-31-19-12-11-17(15-20(19)32-2)24-26-18(14-16-8-4-3-5-9-16)23(30)22-25(28-24)27-21-10-6-7-13-29(21)22/h3-13,15,18H,14H2,1-2H3,(H,26,28)/t18-/m0/s1

Standard InChI Key:  MXBFRKBFPMDGTP-SFHVURJKSA-N

Alternative Forms

  1. Parent:

    ALA3408420

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Associated Targets(Human)

KLK14 Tchem Kallikrein 14 (94 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
KLK8 Tchem Kallikrein 8 (46 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
KLK5 Tchem Kallikrein 5 (307 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
KLK7 Tchem Kallikrein 7 (657 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
SW-620 (52400 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
HeLa (62764 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: 426.48Molecular Weight (Monoisotopic): 426.1692AlogP: 3.83#Rotatable Bonds: 5
Polar Surface Area: 77.22Molecular Species: NEUTRALHBA: 7HBD: 1
#RO5 Violations: HBA (Lipinski): 7HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: 12.66CX Basic pKa: 5.84CX LogP: 3.69CX LogD: 3.68
Aromatic Rings: 4Heavy Atoms: 32QED Weighted: 0.52Np Likeness Score: -0.48

References

1. Arama DP, Soualmia F, Lisowski V, Longevial JF, Bosc E, Maillard LT, Martinez J, Masurier N, El Amri C..  (2015)  Pyrido-imidazodiazepinones as a new class of reversible inhibitors of human kallikrein 7.,  93  [PMID:25682203] [10.1016/j.ejmech.2015.02.008]

Source