ID: ALA3125310

Max Phase: Preclinical

Molecular Formula: C24H27N3O3

Molecular Weight: 405.50

Molecule Type: Small molecule

Representations

Canonical SMILES:  COC(=N)Cc1ccc(-c2cnc(C(=O)CCCCCCc3ccccc3)o2)nc1

Standard InChI:  InChI=1S/C24H27N3O3/c1-29-23(25)15-19-13-14-20(26-16-19)22-17-27-24(30-22)21(28)12-8-3-2-5-9-18-10-6-4-7-11-18/h4,6-7,10-11,13-14,16-17,25H,2-3,5,8-9,12,15H2,1H3

Standard InChI Key:  ULSLPKHZPXIVRD-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: 405.50

Molecular Weight (Monoisotopic): 405.2052

AlogP: 5.28

#Rotatable Bonds: 11

Polar Surface Area: 89.07

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 5.66

CX LogP: 4.41

CX LogD: 4.40

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.20

Np Likeness Score: -0.29

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