4-((2-Aminoethyl)(methyl)amino)-2-(methylthio)pyrimidine-5-carbaldehyde

ID: ALA4755653

Chembl Id: CHEMBL4755653

PubChem CID: 162655793

Max Phase: Preclinical

Molecular Formula: C20H23N7O2

Molecular Weight: 393.45

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCN(C)c1ncc2c(n1)N(C)CCN(c1cccc(-c3nnc(C)o3)c1)C2=O

Standard InChI:  InChI=1S/C20H23N7O2/c1-5-25(3)20-21-12-16-17(22-20)26(4)9-10-27(19(16)28)15-8-6-7-14(11-15)18-24-23-13(2)29-18/h6-8,11-12H,5,9-10H2,1-4H3

Standard InChI Key:  DJSNETUNRUSFOC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4755653

   ---

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: 393.45

Molecular Weight (Monoisotopic): 393.1913

AlogP: 2.39

#Rotatable Bonds: 4

Polar Surface Area: 91.49

Molecular Species: NEUTRAL

HBA: 8

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 5.49

CX LogP: 1.81

CX LogD: 1.80

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.67

Np Likeness Score: -1.64

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