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

ID: ALA4791954

Chembl Id: CHEMBL4791954

PubChem CID: 132088730

Max Phase: Preclinical

Molecular Formula: C20H23N7O3

Molecular Weight: 409.45

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COCCNc1ncc2c(n1)N(C)CCN(c1cccc(-c3nnc(C)o3)c1)C2=O

Standard InChI:  InChI=1S/C20H23N7O3/c1-13-24-25-18(30-13)14-5-4-6-15(11-14)27-9-8-26(2)17-16(19(27)28)12-22-20(23-17)21-7-10-29-3/h4-6,11-12H,7-10H2,1-3H3,(H,21,22,23)

Standard InChI Key:  UITIZVOWNYPKSR-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4791954

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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: 409.45

Molecular Weight (Monoisotopic): 409.1862

AlogP: 1.99

#Rotatable Bonds: 6

Polar Surface Area: 109.51

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 5.62

CX LogP: 0.77

CX LogD: 0.76

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.61

Np Likeness Score: -1.75

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