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

ID: ALA4747442

Chembl Id: CHEMBL4747442

PubChem CID: 142566986

Max Phase: Preclinical

Molecular Formula: C23H26N4O2S

Molecular Weight: 422.55

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CNCCC(Oc1cccc(N2CCN(C)c3cnccc3C2=O)c1)c1cccs1

Standard InChI:  InChI=1S/C23H26N4O2S/c1-24-10-9-21(22-7-4-14-30-22)29-18-6-3-5-17(15-18)27-13-12-26(2)20-16-25-11-8-19(20)23(27)28/h3-8,11,14-16,21,24H,9-10,12-13H2,1-2H3

Standard InChI Key:  SFDCNWPOHFHZDB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4747442

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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: 422.55

Molecular Weight (Monoisotopic): 422.1776

AlogP: 3.97

#Rotatable Bonds: 7

Polar Surface Area: 57.70

Molecular Species: BASE

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.70

CX LogP: 2.88

CX LogD: 0.63

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.62

Np Likeness Score: -1.07

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