(S)-1-methyl-4-(3-(3-(methylamino)-1-(thiophen-2-yl)propoxy)phenyl)-1,4-diazepan-5-one

ID: ALA4753306

Chembl Id: CHEMBL4753306

PubChem CID: 142566900

Max Phase: Preclinical

Molecular Formula: C20H27N3O2S

Molecular Weight: 373.52

Molecule Type: Unknown

Associated Items:

Names and Identifiers

Canonical SMILES:  CNCC[C@H](Oc1cccc(N2CCN(C)CCC2=O)c1)c1cccs1

Standard InChI:  InChI=1S/C20H27N3O2S/c1-21-10-8-18(19-7-4-14-26-19)25-17-6-3-5-16(15-17)23-13-12-22(2)11-9-20(23)24/h3-7,14-15,18,21H,8-13H2,1-2H3/t18-/m0/s1

Standard InChI Key:  SOZQYEAKFLBWCU-SFHVURJKSA-N

Alternative Forms

  1. Parent:

    ALA4753306

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Associated Targets(Human)

CACNA2D1 Tclin Voltage-gated calcium channel alpha2/delta subunit 1 (266 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
SLC6A2 Tclin Norepinephrine transporter (10102 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: 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: 373.52Molecular Weight (Monoisotopic): 373.1824AlogP: 3.15#Rotatable Bonds: 7
Polar Surface Area: 44.81Molecular Species: BASEHBA: 5HBD: 1
#RO5 Violations: HBA (Lipinski): 5HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: 9.71CX LogP: 2.27CX LogD: -0.75
Aromatic Rings: 2Heavy Atoms: 26QED Weighted: 0.81Np Likeness Score: -1.24

References

1. Díaz JL,Cuevas F,Pazos G,Álvarez-Bercedo P,Oliva AI,Sarmentero MÁ,Font D,Jiménez-Aquino A,Morón M,Port A,Pascual R,Dordal A,Portillo-Salido E,Reinoso RF,Vela JM,Almansa C.  (2021)  Bicyclic Diazepinones as Dual Ligands of the α2δ-1 Subunit of Voltage-Gated Calcium Channels and the Norepinephrine Transporter.,  64  (4.0): [PMID:33591743] [10.1021/acs.jmedchem.0c01867]

Source