ID: ALA4065757

Max Phase: Preclinical

Molecular Formula: C10H7N5O

Molecular Weight: 213.20

Molecule Type: Small molecule

Representations

Canonical SMILES:  Oc1cc(-c2ccccc2)nc2nnnn12

Standard InChI:  InChI=1S/C10H7N5O/c16-9-6-8(7-4-2-1-3-5-7)11-10-12-13-14-15(9)10/h1-6,16H

Standard InChI Key:  ZEMGYOQXYFNSGE-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: 213.20

Molecular Weight (Monoisotopic): 213.0651

AlogP: 0.89

#Rotatable Bonds: 1

Polar Surface Area: 76.20

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.16

CX Basic pKa:

CX LogP: 1.67

CX LogD: 1.25

Aromatic Rings: 3

Heavy Atoms: 16

QED Weighted: 0.65

Np Likeness Score: -2.10

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]

2. Mortenson PN, Erlanson DA, de Esch IJP, Jahnke W, Johnson CN..  (2019)  Fragment-to-Lead Medicinal Chemistry Publications in 2017.,  62  (8): [PMID:30462504] [10.1021/acs.jmedchem.8b01472]

Source

Source(1):

• Scientific Literature