ID: ALA2030560

Max Phase: Preclinical

Molecular Formula: C14H11N3O

Molecular Weight: 237.26

Molecule Type: Small molecule

Representations

Canonical SMILES:  Nc1nc2ccc(C(=O)c3ccccc3)cc2[nH]1

Standard InChI:  InChI=1S/C14H11N3O/c15-14-16-11-7-6-10(8-12(11)17-14)13(18)9-4-2-1-3-5-9/h1-8H,(H3,15,16,17)

Standard InChI Key:  GPMHHSJZGVOEFS-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: 237.26

Molecular Weight (Monoisotopic): 237.0902

AlogP: 2.38

#Rotatable Bonds: 2

Polar Surface Area: 71.77

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.28

CX Basic pKa: 7.76

CX LogP: 2.57

CX LogD: 2.09

Aromatic Rings: 3

Heavy Atoms: 18

QED Weighted: 0.67

Np Likeness Score: -0.66

References

1. Larson ET, Ojo KK, Murphy RC, Johnson SM, Zhang Z, Kim JE, Leibly DJ, Fox AM, Reid MC, Dale EJ, Perera BG, Kim J, Hewitt SN, Hol WG, Verlinde CL, Fan E, Van Voorhis WC, Maly DJ, Merritt EA..  (2012)  Multiple determinants for selective inhibition of apicomplexan calcium-dependent protein kinase CDPK1.,  55  (6): [PMID:22369268] [10.1021/jm201725v]

2. Zhang Z, Ojo KK, Johnson SM, Larson ET, He P, Geiger JA, Castellanos-Gonzalez A, White AC, Parsons M, Merritt EA, Maly DJ, Verlinde CL, Van Voorhis WC, Fan E..  (2012)  Benzoylbenzimidazole-based selective inhibitors targeting Cryptosporidium parvum and Toxoplasma gondii calcium-dependent protein kinase-1.,  22  (16): [PMID:22795629] [10.1016/j.bmcl.2012.06.050]

3. Mark Wenlock and Nicholas Tomkinson. Experimental in vitro DMPK and physicochemical data on a set of publicly disclosed compounds,  [10.6019/CHEMBL3301361]

4. Nishimuta H, Nakagawa T, Nomura N, Yabuki M..  (2013)  Significance of reductive metabolism in human intestine and quantitative prediction of intestinal first-pass metabolism by cytosolic reductive enzymes.,  41  (5): [PMID:23444387] [10.1124/dmd.113.051177]

5. Hendrick AG, Müller I, Willems H, Leonard PM, Irving S, Davenport R, Ito T, Reeves J, Wright S, Allen V, Wilkinson S, Heffron H, Bazin R, Turney J, Mitchell PJ..  (2016)  Identification and Investigation of Novel Binding Fragments in the Fatty Acid Binding Protein 6 (FABP6).,  59  (17): [PMID:27500412] [10.1021/acs.jmedchem.6b00869]

Source

Source(2):

• Scientific Literature
• AstraZeneca Deposited Data