ID: ALA3343305

Max Phase: Preclinical

Molecular Formula: C15H22N2O

Molecular Weight: 246.35

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)N1CCC(C(=O)Nc2ccccc2)CC1

Standard InChI:  InChI=1S/C15H22N2O/c1-12(2)17-10-8-13(9-11-17)15(18)16-14-6-4-3-5-7-14/h3-7,12-13H,8-11H2,1-2H3,(H,16,18)

Standard InChI Key:  DOITTWOCPYQLJA-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: 246.35

Molecular Weight (Monoisotopic): 246.1732

AlogP: 2.75

#Rotatable Bonds: 3

Polar Surface Area: 32.34

Molecular Species: BASE

HBA: 2

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.46

CX LogP: 2.47

CX LogD: 0.42

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.89

Np Likeness Score: -1.92

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