ID: ALA2355484

Max Phase: Preclinical

Molecular Formula: C28H27FN4O5S

Molecular Weight: 550.61

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C(=O)Nc1cccc(F)c1)CC31CN(S(=O)(=O)c2ccccc2)C1

Standard InChI:  InChI=1S/C28H27FN4O5S/c1-38-20-10-11-22-23(13-20)31-26-24(14-34)33(27(35)30-19-7-5-6-18(29)12-19)17-28(25(22)26)15-32(16-28)39(36,37)21-8-3-2-4-9-21/h2-13,24,31,34H,14-17H2,1H3,(H,30,35)/t24-/m0/s1

Standard InChI Key:  BJMZGZXDVXHPFI-DEOSSOPVSA-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: 550.61

Molecular Weight (Monoisotopic): 550.1686

AlogP: 3.84

#Rotatable Bonds: 5

Polar Surface Area: 114.97

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.80

CX Basic pKa:

CX LogP: 2.71

CX LogD: 2.71

Aromatic Rings: 4

Heavy Atoms: 39

QED Weighted: 0.35

Np Likeness Score: -0.99

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays