(S)-8-methoxy-1-methyl-4-(3-(3-(methylamino)-1-(thiophen-2-yl)propoxy)phenyl)-3,4-dihydro-1H-pyrido[2,3-e][1,4]diazepin-5(2H)-one

ID: ALA4761288

Chembl Id: CHEMBL4761288

PubChem CID: 142567051

Max Phase: Preclinical

Molecular Formula: C24H28N4O3S

Molecular Weight: 452.58

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CNCC[C@H](Oc1cccc(N2CCN(C)c3nc(OC)ccc3C2=O)c1)c1cccs1

Standard InChI:  InChI=1S/C24H28N4O3S/c1-25-12-11-20(21-8-5-15-32-21)31-18-7-4-6-17(16-18)28-14-13-27(2)23-19(24(28)29)9-10-22(26-23)30-3/h4-10,15-16,20,25H,11-14H2,1-3H3/t20-/m0/s1

Standard InChI Key:  SOALXNOFBIRPAX-FQEVSTJZSA-N

Alternative Forms

1. Parent:

   

   ALA4761288

   ---

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: 452.58

Molecular Weight (Monoisotopic): 452.1882

AlogP: 3.98

#Rotatable Bonds: 8

Polar Surface Area: 66.93

Molecular Species: BASE

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.70

CX LogP: 3.91

CX LogD: 1.66

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.56

Np Likeness Score: -1.14

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