1-methyl-4-(3-(3-(methylamino)-1-(thiophen-2-yl)propoxy)phenyl)-3,4-dihydro-1H-benzo[e][1,4]diazepin-5(2H)-one

ID: ALA4782498

Chembl Id: CHEMBL4782498

PubChem CID: 142566984

Max Phase: Preclinical

Molecular Formula: C24H27N3O2S

Molecular Weight: 421.57

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CNCCC(Oc1cccc(N2CCN(C)c3ccccc3C2=O)c1)c1cccs1

Standard InChI:  InChI=1S/C24H27N3O2S/c1-25-13-12-22(23-11-6-16-30-23)29-19-8-5-7-18(17-19)27-15-14-26(2)21-10-4-3-9-20(21)24(27)28/h3-11,16-17,22,25H,12-15H2,1-2H3

Standard InChI Key:  HNBPLGZOUSBZKX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4782498

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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: 421.57

Molecular Weight (Monoisotopic): 421.1824

AlogP: 4.57

#Rotatable Bonds: 7

Polar Surface Area: 44.81

Molecular Species: BASE

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.70

CX LogP: 4.10

CX LogD: 1.84

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.61

Np Likeness Score: -0.95

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