ID: ALA377077

Max Phase: Preclinical

Molecular Formula: C16H13FN6

Molecular Weight: 308.32

Molecule Type: Small molecule

Representations

Canonical SMILES:  N=C(N)c1ccc2[nH]c(Cc3nc4cc(F)ccc4[nH]3)nc2c1

Standard InChI:  InChI=1S/C16H13FN6/c17-9-2-4-11-13(6-9)23-15(21-11)7-14-20-10-3-1-8(16(18)19)5-12(10)22-14/h1-6H,7H2,(H3,18,19)(H,20,22)(H,21,23)

Standard InChI Key:  NQRCJDUBTWCDHS-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: 308.32

Molecular Weight (Monoisotopic): 308.1186

AlogP: 2.45

#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: 11.50

CX Basic pKa: 10.71

CX LogP: 1.61

CX LogD: -0.44

Aromatic Rings: 4

Heavy Atoms: 23

QED Weighted: 0.34

Np Likeness Score: -1.17

References

1. 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