ID: ALA4527266

Max Phase: Preclinical

Molecular Formula: C15H12N8O2

Molecular Weight: 336.32

Molecule Type: Unknown

Representations

Canonical SMILES:  N#Cc1ccc2oc(-c3nc(C(=O)NC(=N)N)c(N)nc3N)cc2c1

Standard InChI:  InChI=1S/C15H12N8O2/c16-5-6-1-2-8-7(3-6)4-9(25-8)10-12(17)22-13(18)11(21-10)14(24)23-15(19)20/h1-4H,(H4,17,18,22)(H4,19,20,23,24)

Standard InChI Key:  RIWMXTKYCSSHPO-UHFFFAOYSA-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: 336.32

Molecular Weight (Monoisotopic): 336.1083

AlogP: 0.55

#Rotatable Bonds: 2

Polar Surface Area: 193.72

Molecular Species: NEUTRAL

HBA: 8

HBD: 5

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.77

CX Basic pKa: 5.97

CX LogP: 0.65

CX LogD: 0.63

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.33

Np Likeness Score: -0.48

References

1. Buckley BJ, Majed H, Aboelela A, Minaei E, Jiang L, Fildes K, Cheung CY, Johnson D, Bachovchin D, Cook GM, Huang M, Ranson M, Kelso MJ..  (2019)  6-Substituted amiloride derivatives as inhibitors of the urokinase-type plasminogen activator for use in metastatic disease.,  29  (24): [PMID:31679971] [10.1016/j.bmcl.2019.126753]

Source

Source(1):

• Scientific Literature