ID: ALA4483471

Max Phase: Preclinical

Molecular Formula: C27H14FNO6

Molecular Weight: 467.41

Molecule Type: Unknown

Representations

Canonical SMILES:  CN1C(=O)C2(c3cc(F)ccc31)c1c(c3ccccc3oc1=O)Oc1c2c(=O)oc2ccccc12

Standard InChI:  InChI=1S/C27H14FNO6/c1-29-17-11-10-13(28)12-16(17)27(26(29)32)20-22(14-6-2-4-8-18(14)33-24(20)30)35-23-15-7-3-5-9-19(15)34-25(31)21(23)27/h2-12H,1H3

Standard InChI Key:  LTPGPYFDKMMCFW-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 467.41

Molecular Weight (Monoisotopic): 467.0805

AlogP: 4.46

#Rotatable Bonds: 0

Polar Surface Area: 89.96

Molecular Species:

HBA: 6

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 2.42

CX LogD: 2.42

Aromatic Rings: 5

Heavy Atoms: 35

QED Weighted: 0.31

Np Likeness Score: -0.18

References

1. Parthasarathy K, Praveen C, Jeyaveeran JC, Prince AA..  (2016)  Gold catalyzed double condensation reaction: Synthesis, antimicrobial and cytotoxicity of spirooxindole derivatives.,  26  (17): [PMID:27476145] [10.1016/j.bmcl.2016.07.036]

Source

Source(1):

• Scientific Literature