(S)-2-(ethylamino)-6-(3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl)-6,7,7a,8,9,10-hexahydro-5H-pyrimido[5,4-f]pyrrolo[1,2-a][1,4]diazepin-5-one

ID: ALA4744000

Chembl Id: CHEMBL4744000

PubChem CID: 25127852

Max Phase: Preclinical

Molecular Formula: C21H23N7O2

Molecular Weight: 405.46

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCNc1ncc2c(n1)N1CCC[C@H]1CN(c1cccc(-c3noc(C)n3)c1)C2=O

Standard InChI:  InChI=1S/C21H23N7O2/c1-3-22-21-23-11-17-19(25-21)27-9-5-8-16(27)12-28(20(17)29)15-7-4-6-14(10-15)18-24-13(2)30-26-18/h4,6-7,10-11,16H,3,5,8-9,12H2,1-2H3,(H,22,23,25)/t16-/m0/s1

Standard InChI Key:  YGXYMHVIWJXJFG-INIZCTEOSA-N

Alternative Forms

1. Parent:

   

   ALA4744000

   (6S)-13-(ethylamino)-8-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one

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: 405.46

Molecular Weight (Monoisotopic): 405.1913

AlogP: 2.90

#Rotatable Bonds: 4

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: 5.59

CX LogP: 2.91

CX LogD: 2.90

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.71

Np 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

Source(1):

• Scientific Literature