9-ethyl-2-(ethylamino)-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: ALA4798113

Chembl Id: CHEMBL4798113

PubChem CID: 132088904

Max Phase: Preclinical

Molecular Formula: C19H23N7O

Molecular Weight: 365.44

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCNc1ncc2c(n1)N(C)CCN(c1cccc(-c3nnc(C)o3)c1)C2

Standard InChI:  InChI=1S/C19H23N7O/c1-4-20-19-21-11-15-12-26(9-8-25(3)17(15)22-19)16-7-5-6-14(10-16)18-24-23-13(2)27-18/h5-7,10-11H,4,8-9,12H2,1-3H3,(H,20,21,22)

Standard InChI Key:  OOWMYUXZLGOTTK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4798113

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 365.44

Molecular Weight (Monoisotopic): 365.1964

AlogP: 2.72

#Rotatable Bonds: 4

Polar Surface Area: 83.21

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.82

CX LogP: 2.05

CX LogD: 1.95

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.76

Np Likeness Score: -1.69

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

Source(1):

• Scientific Literature