3,6-dimethyl-1,2,4-triazin-5(2H)-one

ID: ALA5179458

Chembl Id: CHEMBL5179458

PubChem CID: 135789691

Max Phase: Preclinical

Molecular Formula: C5H7N3O

Molecular Weight: 125.13

Names and Identifiers

Canonical SMILES:  Cc1nc(=O)c(C)n[nH]1

Standard InChI:  InChI=1S/C5H7N3O/c1-3-5(9)6-4(2)8-7-3/h1-2H3,(H,6,8,9)

Standard InChI Key:  WZMOVTWDPULYIG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5179458

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 125.13

Molecular Weight (Monoisotopic): 125.0589

AlogP: -0.22

#Rotatable Bonds: ┄

Polar Surface Area: 58.64

Molecular Species: ACID

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 6.07

CX Basic pKa: ┄

CX LogP: -0.85

CX LogD: -1.74

Aromatic Rings: 1

Heavy Atoms: 9

QED Weighted: 0.52

Np Likeness Score: -1.98

References

1. Nai F, Nachawati R, Zálešák F, Wang X, Li Y, Caflisch A..  (2022)  Fragment Ligands of the m⁶A-RNA Reader YTHDF2.,  13  (9.0): [PMID:36110386] [10.1021/acsmedchemlett.2c00303]

Source

Source(1):

• Scientific Literature