ID: ALA4062994

Max Phase: Preclinical

Molecular Formula: C15H12N4O4

Molecular Weight: 312.29

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(O)CNC(=O)c1cnn2c(O)cc(-c3ccccc3)nc12

Standard InChI:  InChI=1S/C15H12N4O4/c20-12-6-11(9-4-2-1-3-5-9)18-14-10(7-17-19(12)14)15(23)16-8-13(21)22/h1-7,20H,8H2,(H,16,23)(H,21,22)

Standard InChI Key:  XKXZKHWYSVITSF-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: 312.29

Molecular Weight (Monoisotopic): 312.0859

AlogP: 0.92

#Rotatable Bonds: 4

Polar Surface Area: 116.82

Molecular Species: ACID

HBA: 6

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.07

CX Basic pKa: 0.12

CX LogP: 1.02

CX LogD: -2.56

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.66

Np Likeness Score: -1.63

References

1. Hall J, Brault A, Vincent F, Weng S, Wang H, Dumlao D, Aulabaugh A, Aivazian D, Castro D, Chen M, Culp J, Dower K, Gardner J, Hawrylik S, Golenbock D, Hepworth D, Horn M, Jones L, Jones P, Latz E, Li J, Lin LL, Lin W, Lin D, Lovering F, Niljanskul N, Nistler R, Pierce B, Plotnikova O, Schmitt D, Shanker S, Smith J, Snyder W, Subashi T, Trujillo J, Tyminski E, Wang G, Wong J, Lefker B, Dakin L, Leach K..  (2017)  Discovery of PF-06928215 as a high affinity inhibitor of cGAS enabled by a novel fluorescence polarization assay.,  12  (9): [PMID:28934246] [10.1371/journal.pone.0184843]

Source

Source(1):

• Scientific Literature