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

ID: ALA4794892

Chembl Id: CHEMBL4794892

PubChem CID: 132089090

Max Phase: Preclinical

Molecular Formula: C26H32N6O2

Molecular Weight: 460.58

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCNc1ncc2c(n1)N(C)CCN(c1cccc(O[C@H](CCNC)c3ccccc3)c1)C2=O

Standard InChI:  InChI=1S/C26H32N6O2/c1-4-28-26-29-18-22-24(30-26)31(3)15-16-32(25(22)33)20-11-8-12-21(17-20)34-23(13-14-27-2)19-9-6-5-7-10-19/h5-12,17-18,23,27H,4,13-16H2,1-3H3,(H,28,29,30)/t23-/m1/s1

Standard InChI Key:  MGGCXTKDCMPNFI-HSZRJFAPSA-N

Alternative Forms

1. Parent:

   

   ALA4794892

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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: 460.58

Molecular Weight (Monoisotopic): 460.2587

AlogP: 3.73

#Rotatable Bonds: 9

Polar Surface Area: 82.62

Molecular Species: BASE

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.80

CX LogP: 3.37

CX LogD: 1.01

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.50

Np Likeness Score: -0.85

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