(S)-1,8-dimethyl-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: ALA4744472

Chembl Id: CHEMBL4744472

PubChem CID: 142566951

Max Phase: Preclinical

Molecular Formula: C24H28N4O2S

Molecular Weight: 436.58

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C24H28N4O2S/c1-17-9-10-20-23(26-17)27(3)13-14-28(24(20)29)18-6-4-7-19(16-18)30-21(11-12-25-2)22-8-5-15-31-22/h4-10,15-16,21,25H,11-14H2,1-3H3/t21-/m0/s1

Standard InChI Key:  CSMFISHCWWFZFJ-NRFANRHFSA-N

Alternative Forms

1. Parent:

   

   ALA4744472

   ---

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: 436.58

Molecular Weight (Monoisotopic): 436.1933

AlogP: 4.28

#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: 3.61

CX LogD: 1.34

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.60

Np Likeness Score: -1.11

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