ID: ALA3125288

Max Phase: Preclinical

Molecular Formula: C24H26N2O3S

Molecular Weight: 422.55

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[S+]([O-])/C=C/c1ccc(-c2cnc(C(=O)CCCCCCc3ccccc3)o2)nc1

Standard InChI:  InChI=1S/C24H26N2O3S/c1-30(28)16-15-20-13-14-21(25-17-20)23-18-26-24(29-23)22(27)12-8-3-2-5-9-19-10-6-4-7-11-19/h4,6-7,10-11,13-18H,2-3,5,8-9,12H2,1H3/b16-15+

Standard InChI Key:  WPXKQCIXDYJFEN-FOCLMDBBSA-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: 422.55

Molecular Weight (Monoisotopic): 422.1664

AlogP: 5.46

#Rotatable Bonds: 11

Polar Surface Area: 79.05

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 1.66

CX LogP: 3.60

CX LogD: 3.60

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.23

Np Likeness Score: -0.33

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