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

ID: ALA4790433

Chembl Id: CHEMBL4790433

PubChem CID: 132089353

Max Phase: Preclinical

Molecular Formula: C18H18N6O2S

Molecular Weight: 382.45

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CSc1ncc2c(n1)N(C)CCN(c1cccc(-c3nnc(C)o3)c1)C2=O

Standard InChI:  InChI=1S/C18H18N6O2S/c1-11-21-22-16(26-11)12-5-4-6-13(9-12)24-8-7-23(2)15-14(17(24)25)10-19-18(20-15)27-3/h4-6,9-10H,7-8H2,1-3H3

Standard InChI Key:  OFOVPNFNRKXRFW-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4790433

   ---

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: 382.45

Molecular Weight (Monoisotopic): 382.1212

AlogP: 2.65

#Rotatable Bonds: 3

Polar Surface Area: 88.25

Molecular Species: NEUTRAL

HBA: 8

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 5.21

CX LogP: 1.97

CX LogD: 1.97

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.50

Np Likeness Score: -1.83

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