ID: ALA2324346

Max Phase: Preclinical

Molecular Formula: C16H14FN7

Molecular Weight: 323.34

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccn(-c2nc(Nc3ccc(F)cc3)c3ncn(C)c3n2)n1

Standard InChI:  InChI=1S/C16H14FN7/c1-10-7-8-24(22-10)16-20-14(13-15(21-16)23(2)9-18-13)19-12-5-3-11(17)4-6-12/h3-9H,1-2H3,(H,19,20,21)

Standard InChI Key:  FHAJWQLFSSJBAK-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: 323.34

Molecular Weight (Monoisotopic): 323.1295

AlogP: 2.74

#Rotatable Bonds: 3

Polar Surface Area: 73.45

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 1.94

CX LogP: 3.00

CX LogD: 3.00

Aromatic Rings: 4

Heavy Atoms: 24

QED Weighted: 0.63

Np Likeness Score: -1.94

References

1. Bagal SK, Brown AD, Cox PJ, Omoto K, Owen RM, Pryde DC, Sidders B, Skerratt SE, Stevens EB, Storer RI, Swain NA..  (2013)  Ion channels as therapeutic targets: a drug discovery perspective.,  56  (3): [PMID:23121096] [10.1021/jm3011433]

Source

Source(1):

• Scientific Literature