ID: ALA46148

Max Phase: Preclinical

Molecular Formula: C16H14N6

Molecular Weight: 290.33

Molecule Type: Small molecule

Representations

Canonical SMILES:  N=C(N)c1ccc2[nH]c(Cc3nc4ccccc4[nH]3)nc2c1

Standard InChI:  InChI=1S/C16H14N6/c17-16(18)9-5-6-12-13(7-9)22-15(21-12)8-14-19-10-3-1-2-4-11(10)20-14/h1-7H,8H2,(H3,17,18)(H,19,20)(H,21,22)

Standard InChI Key:  KKJYVDXDZURHMA-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: 290.33

Molecular Weight (Monoisotopic): 290.1280

AlogP: 2.31

#Rotatable Bonds: 3

Polar Surface Area: 107.23

Molecular Species: BASE

HBA: 3

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.47

CX Basic pKa: 10.71

CX LogP: 1.46

CX LogD: -0.58

Aromatic Rings: 4

Heavy Atoms: 22

QED Weighted: 0.34

Np Likeness Score: -0.92

References

1. Fairley TA, Tidwell RR, Donkor I, Naiman NA, Ohemeng KA, Lombardy RJ, Bentley JA, Cory M..  (1993)  Structure, DNA minor groove binding, and base pair specificity of alkyl- and aryl-linked bis(amidinobenzimidazoles) and bis(amidinoindoles).,  36  (12): [PMID:8510102] [10.1021/jm00064a008]

2. Young WB, Sprengeler P, Shrader WD, Li Y, Rai R, Verner E, Jenkins T, Fatheree P, Kolesnikov A, Janc JW, Cregar L, Elrod K, Katz B..  (2006)  Generation of potent coagulation protease inhibitors utilizing zinc-mediated chelation.,  16  (3): [PMID:16257204] [10.1016/j.bmcl.2005.10.023]

Source

Source(1):

• Scientific Literature