ID: ALA3126552

Max Phase: Preclinical

Molecular Formula: C19H25N3O4S

Molecular Weight: 391.49

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCN(C(=O)Nc1nccs1)c1ccc(OC(C)(C)C(=O)O)cc1

Standard InChI:  InChI=1S/C19H25N3O4S/c1-4-5-6-12-22(18(25)21-17-20-11-13-27-17)14-7-9-15(10-8-14)26-19(2,3)16(23)24/h7-11,13H,4-6,12H2,1-3H3,(H,23,24)(H,20,21,25)

Standard InChI Key:  LCKLPXMAMQURDA-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: 391.49

Molecular Weight (Monoisotopic): 391.1566

AlogP: 4.61

#Rotatable Bonds: 9

Polar Surface Area: 91.76

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.37

CX Basic pKa:

CX LogP: 4.42

CX LogD: 0.67

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.61

Np Likeness Score: -1.41

References

1. Li Y, Tian K, Qin A, Zhang L, Huo L, Lei L, Shen Z, Song H, Feng Z..  (2014)  Discovery of novel urea derivatives as dual-target hypoglycemic agents that activate glucokinase and PPARγ.,  76  [PMID:24583379] [10.1016/j.ejmech.2014.02.024]

Source

Source(1):

• Scientific Literature