ID: ALA3343306

Max Phase: Preclinical

Molecular Formula: C16H24N2O2

Molecular Weight: 276.38

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccccc1NC(=O)C1CCN(C(C)C)CC1

Standard InChI:  InChI=1S/C16H24N2O2/c1-12(2)18-10-8-13(9-11-18)16(19)17-14-6-4-5-7-15(14)20-3/h4-7,12-13H,8-11H2,1-3H3,(H,17,19)

Standard InChI Key:  UYGAPPZVYYPOPZ-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: 276.38

Molecular Weight (Monoisotopic): 276.1838

AlogP: 2.75

#Rotatable Bonds: 4

Polar Surface Area: 41.57

Molecular Species: BASE

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.38

CX Basic pKa: 9.43

CX LogP: 2.31

CX LogD: 0.29

Aromatic Rings: 1

Heavy Atoms: 20

QED Weighted: 0.92

Np Likeness Score: -1.83

References

1. Belviso BD, Caliandro R, de Candia M, Zaetta G, Lopopolo G, Incampo F, Colucci M, Altomare CD..  (2014)  How a β-D-glucoside side chain enhances binding affinity to thrombin of inhibitors bearing 2-chlorothiophene as P1 moiety: crystallography, fragment deconstruction study, and evaluation of antithrombotic properties.,  57  (20): [PMID:25268757] [10.1021/jm5010754]

Source

Source(1):

• Scientific Literature