ID: ALA4211159

Max Phase: Preclinical

Molecular Formula: C12H13N5O

Molecular Weight: 243.27

Molecule Type: Small molecule

Representations

Canonical SMILES:  Nc1nc(/C=C/CNC(=O)c2cccnc2)c[nH]1

Standard InChI:  InChI=1S/C12H13N5O/c13-12-16-8-10(17-12)4-2-6-15-11(18)9-3-1-5-14-7-9/h1-5,7-8H,6H2,(H,15,18)(H3,13,16,17)/b4-2+

Standard InChI Key:  WWPFVCYALHBPCA-DUXPYHPUSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 243.27

Molecular Weight (Monoisotopic): 243.1120

AlogP: 0.83

#Rotatable Bonds: 4

Polar Surface Area: 96.69

Molecular Species: BASE

HBA: 4

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.75

CX Basic pKa: 8.52

CX LogP: 0.13

CX LogD: -0.88

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.74

Np Likeness Score: -0.11

References

1. Zidar N, Žula A, Tomašič T, Rogers M, Kirby RW, Tytgat J, Peigneur S, Kikelj D, Ilaš J, Mašič LP..  (2017)  Clathrodin, hymenidin and oroidin, and their synthetic analogues as inhibitors of the voltage-gated potassium channels.,  139  [PMID:28802123] [10.1016/j.ejmech.2017.08.015]

Source

Source(1):

• Scientific Literature