ID: ALA3125313

Max Phase: Preclinical

Molecular Formula: C25H28N2O5S

Molecular Weight: 468.58

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCOS(=O)(=O)/C=C/c1ccc(-c2cnc(C(=O)CCCCCCc3ccccc3)o2)nc1

Standard InChI:  InChI=1S/C25H28N2O5S/c1-2-31-33(29,30)17-16-21-14-15-22(26-18-21)24-19-27-25(32-24)23(28)13-9-4-3-6-10-20-11-7-5-8-12-20/h5,7-8,11-12,14-19H,2-4,6,9-10,13H2,1H3/b17-16+

Standard InChI Key:  BGEWWNCTSMDCJL-WUKNDPDISA-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: 468.58

Molecular Weight (Monoisotopic): 468.1719

AlogP: 5.45

#Rotatable Bonds: 13

Polar Surface Area: 99.36

Molecular Species: NEUTRAL

HBA: 7

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 1.59

CX LogP: 4.78

CX LogD: 4.78

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.19

Np Likeness Score: -0.45

References

1. Otrubova K, Cravatt BF, Boger DL..  (2014)  Design, synthesis, and characterization of α-ketoheterocycles that additionally target the cytosolic port Cys269 of fatty acid amide hydrolase.,  57  (3): [PMID:24456116] [10.1021/jm401820q]

Source

Source(1):

• Scientific Literature