ID: ALA4456193

Max Phase: Preclinical

Molecular Formula: C12H15N9O3

Molecular Weight: 333.31

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1ncc(-c2nc(C(=O)NC(=N)N)c(N)nc2N)c(OC)n1

Standard InChI:  InChI=1S/C12H15N9O3/c1-23-10-4(3-17-12(21-10)24-2)5-7(13)19-8(14)6(18-5)9(22)20-11(15)16/h3H,1-2H3,(H4,13,14,19)(H4,15,16,20,22)

Standard InChI Key:  CDFUEJXDMOJTBY-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: 333.31

Molecular Weight (Monoisotopic): 333.1298

AlogP: -1.26

#Rotatable Bonds: 4

Polar Surface Area: 201.03

Molecular Species: NEUTRAL

HBA: 10

HBD: 5

#RO5 Violations: 0

HBA (Lipinski): 12

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.81

CX Basic pKa: 6.32

CX LogP: -0.25

CX LogD: -0.29

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.33

Np Likeness Score: -0.44

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