ID: ALA2013186

Max Phase: Preclinical

Molecular Formula: C8H11N7O3

Molecular Weight: 253.22

Molecule Type: Small molecule

Representations

Canonical SMILES:  NC(N)=NC(=O)c1ncc(NCC(=O)O)nc1N

Standard InChI:  InChI=1S/C8H11N7O3/c9-6-5(7(18)15-8(10)11)13-1-3(14-6)12-2-4(16)17/h1H,2H2,(H,16,17)(H3,9,12,14)(H4,10,11,15,18)

Standard InChI Key:  BZXOXDNHASNJPU-UHFFFAOYSA-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: 253.22

Molecular Weight (Monoisotopic): 253.0923

AlogP: -2.03

#Rotatable Bonds: 4

Polar Surface Area: 182.60

Molecular Species: ACID

HBA: 6

HBD: 5

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 2.97

CX Basic pKa: 7.43

CX LogP: -3.13

CX LogD: -3.41

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.30

Np Likeness Score: -0.68

References

1. Massey AP, Harley WR, Pasupuleti N, Gorin FA, Nantz MH..  (2012)  2-Amidino analogs of glycine-amiloride conjugates: inhibitors of urokinase-type plasminogen activator.,  22  (7): [PMID:22366654] [10.1016/j.bmcl.2011.12.123]

Source

Source(1):

• Scientific Literature