ID: ALA4785425

Max Phase: Preclinical

Molecular Formula: C10H9N3O2

Molecular Weight: 203.20

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C1CN(/N=C/c2ccccc2)C(=O)N1

Standard InChI:  InChI=1S/C10H9N3O2/c14-9-7-13(10(15)12-9)11-6-8-4-2-1-3-5-8/h1-6H,7H2,(H,12,14,15)/b11-6+

Standard InChI Key:  PEVLAELZNUZRPV-IZZDOVSWSA-N

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

Properties

Molecular Weight: 203.20

Molecular Weight (Monoisotopic): 203.0695

AlogP: 0.57

#Rotatable Bonds: 2

Polar Surface Area: 61.77

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.23

CX Basic pKa: 1.28

CX LogP: 0.69

CX LogD: 0.63

Aromatic Rings: 1

Heavy Atoms: 15

QED Weighted: 0.56

Np Likeness Score: -1.00

References

1. Maiwald S,Heim C,Hernandez Alvarez B,Hartmann MD.  (2021)  Sweet and Blind Spots in E3 Ligase Ligand Space Revealed by a Thermophoresis-Based Assay.,  12  (1): [PMID:33488967] [10.1021/acsmedchemlett.0c00440]

Source

Source(1):

• Scientific Literature