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2-(ethyl(methyl)amino)-9-methyl-6-(3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-e][1,4]diazepin-5-one

ID: ALA4744196

PubChem CID: 132088780

Max Phase: Preclinical

Molecular Formula: C18H19N7O2

Molecular Weight: 365.40

Molecule Type: Unknown

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  CNc1ncc2c(n1)N(C)CCN(c1cccc(-c3nnc(C)o3)c1)C2=O

Standard InChI:  InChI=1S/C18H19N7O2/c1-11-22-23-16(27-11)12-5-4-6-13(9-12)25-8-7-24(3)15-14(17(25)26)10-20-18(19-2)21-15/h4-6,9-10H,7-8H2,1-3H3,(H,19,20,21)

Standard InChI Key:  BBMZMJUGZDHJCS-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 27 30  0  0  0  0  0  0  0  0999 V2000
   21.0905  -12.5418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0894  -13.3692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8042  -13.7820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5207  -13.3687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5178  -12.5382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8024  -12.1291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7967  -11.3068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4627  -10.8199    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.2054  -10.0360    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.3804  -10.0385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1279  -10.8239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2358  -13.7801    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.9108  -13.3198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1729  -14.6074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5968  -15.0387    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.7823  -15.1671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6984  -13.5597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0086  -14.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8246  -14.4379    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.3315  -13.7862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0164  -13.0195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.2012  -12.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8934   -9.3725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7863  -12.5041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.0640  -15.7186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1489  -13.8977    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.4610  -14.6614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11  7  1  0
  6  7  1  0
  4 12  1  0
 12 13  1  0
 13 17  1  0
 12 14  1  0
 16 14  1  0
 18 15  1  0
 15 16  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 10 23  1  0
 13 24  2  0
 15 25  1  0
 20 26  1  0
 26 27  1  0
M  END

Alternative Forms

  1. Parent:

    ALA4744196

    ---

Associated Targets(Human)

CACNA2D1 Tclin Voltage-gated calcium channel alpha2/delta subunit 1 (266 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CACNA2D2 Tclin Voltage-gated calcium channel alpha2/delta subunit 2 (37 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

Calculated Properties

Molecular Weight: 365.40Molecular Weight (Monoisotopic): 365.1600AlogP: 1.97#Rotatable Bonds: 3
Polar Surface Area: 100.28Molecular Species: NEUTRALHBA: 8HBD: 1
#RO5 Violations: HBA (Lipinski): 9HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: 5.68CX LogP: 0.82CX LogD: 0.81
Aromatic Rings: 3Heavy Atoms: 27QED Weighted: 0.75Np Likeness Score: -1.59

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