ID: ALA5287689

Max Phase: Preclinical

Molecular Formula: C23H16F3N3O6S

Molecular Weight: 519.46

Representations

Canonical SMILES:  COC(=O)c1ccc(-c2ccc(/C=C3\C(=O)N(c4ccc(S(N)(=O)=O)cc4)N=C3C(F)(F)F)o2)cc1

Standard InChI:  InChI=1S/C23H16F3N3O6S/c1-34-22(31)14-4-2-13(3-5-14)19-11-8-16(35-19)12-18-20(23(24,25)26)28-29(21(18)30)15-6-9-17(10-7-15)36(27,32)33/h2-12H,1H3,(H2,27,32,33)/b18-12-

Standard InChI Key:  NXEWRJXHTCGJOS-PDGQHHTCSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 519.46

Molecular Weight (Monoisotopic): 519.0712

AlogP: 3.73

#Rotatable Bonds: 5

Polar Surface Area: 132.27

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.05

CX Basic pKa:

CX LogP: 3.95

CX LogD: 3.95

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.40

Np Likeness Score: -1.37

References

1. Sethi A, Sanam S, Alvala M..  (2021)  Non-carbohydrate strategies to inhibit lectin proteins with special emphasis on galectins.,  222  [PMID:34146913] [10.1016/j.ejmech.2021.113561]

Source

Source(1):

• Scientific Literature