ID: ALA2269625

Max Phase: Preclinical

Molecular Formula: C19H10BrFN2O4

Molecular Weight: 429.20

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C1COc2cc(F)c(N3C(=O)c4ccccc4C3=O)cc2N1CC#CBr

Standard InChI:  InChI=1S/C19H10BrFN2O4/c20-6-3-7-22-15-9-14(13(21)8-16(15)27-10-17(22)24)23-18(25)11-4-1-2-5-12(11)19(23)26/h1-2,4-5,8-9H,7,10H2

Standard InChI Key:  SCGIZBUYDZJANG-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: 429.20

Molecular Weight (Monoisotopic): 427.9808

AlogP: 2.71

#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: 2.00

CX LogD: 2.00

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.54

Np Likeness Score: -0.90

References

1. 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