ID: ALA573126

Max Phase: Preclinical

Molecular Formula: C18H10FN3O4

Molecular Weight: 351.29

Molecule Type: Small molecule

Representations

Canonical SMILES:  N#CCN1C(=O)COc2cc(F)c(N3C(=O)c4ccccc4C3=O)cc21

Standard InChI:  InChI=1S/C18H10FN3O4/c19-12-7-15-14(21(6-5-20)16(23)9-26-15)8-13(12)22-17(24)10-3-1-2-4-11(10)18(22)25/h1-4,7-8H,6,9H2

Standard InChI Key:  VZTBLNIXLGBJNS-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: 351.29

Molecular Weight (Monoisotopic): 351.0655

AlogP: 1.88

#Rotatable Bonds: 2

Polar Surface Area: 90.71

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 0.90

CX LogD: 0.90

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.61

Np Likeness Score: -1.32

References

1. Zhang L, Hao GF, Tan Y, Xi Z, Huang MZ, Yang GF..  (2009)  Bioactive conformation analysis of cyclic imides as protoporphyrinogen oxidase inhibitor by combining DFT calculations, QSAR and molecular dynamic simulations.,  17  (14): [PMID:19540767] [10.1016/j.bmc.2009.06.003]

2. Huang MZ, Huang KL, Ren YG, Lei MX, Huang L, Hou ZK, Liu AP, Ou XM..  (2005)  Synthesis and herbicidal activity of 2-(7-fluoro-3-oxo- 3,4-dihydro-2H-benzo[b][1,4]oxazin-6-yl)isoindoline-1,3-diones.,  53  (20): [PMID:16190649] [10.1021/jf051494s]

3. Johannes Zuegg, Alysha Elliott, Maite Amado, Emma Cowie, Ali Hinton, Geraldine Kaeslin, Angela Kavanagh, Anne Kunert, Gabriell Lowe, Soumya Ramu, Janet Reid, Robin Trauer, Mathilde Desselle, Ruth Neale, Karl Hansford, Mark Blascovich, Matthew Cooper. CO-ADD screening of MMV (CH) - Pandemic Response Box,  [10.6019/CHEMBL4513161]

Source

Source(2):

• Scientific Literature
• CO-ADD antimicrobial screening data