ID: ALA3125307

Max Phase: Preclinical

Molecular Formula: C23H23N3O2

Molecular Weight: 373.46

Molecule Type: Small molecule

Representations

Canonical SMILES:  N#CCc1ccc(-c2cnc(C(=O)CCCCCCc3ccccc3)o2)nc1

Standard InChI:  InChI=1S/C23H23N3O2/c24-15-14-19-12-13-20(25-16-19)22-17-26-23(28-22)21(27)11-7-2-1-4-8-18-9-5-3-6-10-18/h3,5-6,9-10,12-13,16-17H,1-2,4,7-8,11,14H2

Standard InChI Key:  MDHSRBKWWXIDHJ-UHFFFAOYSA-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: 373.46

Molecular Weight (Monoisotopic): 373.1790

AlogP: 5.18

#Rotatable Bonds: 10

Polar Surface Area: 79.78

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.89

CX Basic pKa: 1.66

CX LogP: 4.34

CX LogD: 4.34

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.36

Np Likeness Score: -0.55

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