2-(2-methoxyethylamino)-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: ALA4790988

Chembl Id: CHEMBL4790988

PubChem CID: 132089220

Max Phase: Preclinical

Molecular Formula: C20H23N7O2

Molecular Weight: 393.45

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C20H23N7O2/c1-4-21-20-22-12-16-17(23-20)26(5-2)9-10-27(19(16)28)15-8-6-7-14(11-15)18-25-24-13(3)29-18/h6-8,11-12H,4-5,9-10H2,1-3H3,(H,21,22,23)

Standard InChI Key:  KHEAUDGDAOTKCC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4790988

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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: 393.45

Molecular Weight (Monoisotopic): 393.1913

AlogP: 2.75

#Rotatable Bonds: 5

Polar Surface Area: 100.28

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 5.62

CX LogP: 1.53

CX LogD: 1.52

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.71

Np Likeness Score: -1.65

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