ID: ALA2230068

Max Phase: Preclinical

Molecular Formula: C19H10F2N2O4

Molecular Weight: 368.30

Molecule Type: Small molecule

Representations

Canonical SMILES:  C#CCN1C(=O)COc2cc(F)c(N3C(=O)c4ccc(F)cc4C3=O)cc21

Standard InChI:  InChI=1S/C19H10F2N2O4/c1-2-5-22-15-8-14(13(21)7-16(15)27-9-17(22)24)23-18(25)11-4-3-10(20)6-12(11)19(23)26/h1,3-4,6-8H,5,9H2

Standard InChI Key:  KOHVLABWTPHRFF-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: 368.30

Molecular Weight (Monoisotopic): 368.0609

AlogP: 2.12

#Rotatable Bonds: 2

Polar Surface Area: 66.92

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 1.73

CX LogD: 1.73

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.60

Np Likeness Score: -1.46

References

1. Huang MZ, Luo FX, Mo HB, Ren YG, Wang XG, Ou XM, Lei MX, Liu AP, Huang L, Xu MC..  (2009)  Synthesis and herbicidal activity of isoindoline-1,3-dione substituted benzoxazinone derivatives containing a carboxylic ester group.,  57  (20): [PMID:19772294] [10.1021/jf901897f]

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]

Source

Source(1):

• Scientific Literature