(S)-2-Amino-9-methyl-6-(3-(3-(methylamino)-1-(thiophen-2-yl)-propoxy)phenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-e][1,4]-diazepin-5-one

ID: ALA4785616

Chembl Id: CHEMBL4785616

PubChem CID: 132088914

Max Phase: Preclinical

Molecular Formula: C24H30N6O2S

Molecular Weight: 466.61

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCNc1ncc2c(n1)N(C)CCN(c1cccc(O[C@@H](CCNC)c3cccs3)c1)C2=O

Standard InChI:  InChI=1S/C24H30N6O2S/c1-4-26-24-27-16-19-22(28-24)29(3)12-13-30(23(19)31)17-7-5-8-18(15-17)32-20(10-11-25-2)21-9-6-14-33-21/h5-9,14-16,20,25H,4,10-13H2,1-3H3,(H,26,27,28)/t20-/m0/s1

Standard InChI Key:  JRMKRCWDAUYJRA-FQEVSTJZSA-N

Alternative Forms

1. Parent:

   

   ALA4785616

   ---

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: 466.61

Molecular Weight (Monoisotopic): 466.2151

AlogP: 3.80

#Rotatable Bonds: 9

Polar Surface Area: 82.62

Molecular Species: BASE

HBA: 8

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.70

CX LogP: 3.28

CX LogD: 1.02

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.50

Np Likeness Score: -1.23

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