N-(1-(4-(aminomethyl)phenyl)piperidin-4-yl)-1-(naphthalen-2-ylsulfonyl)piperidine-4-carboxamide

ID: ALA206951

PubChem CID: 44411942

Max Phase: Preclinical

Molecular Formula: C28H34N4O3S

Molecular Weight: 506.67

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  NCc1ccc(N2CCC(NC(=O)C3CCN(S(=O)(=O)c4ccc5ccccc5c4)CC3)CC2)cc1

Standard InChI:  InChI=1S/C28H34N4O3S/c29-20-21-5-8-26(9-6-21)31-15-13-25(14-16-31)30-28(33)23-11-17-32(18-12-23)36(34,35)27-10-7-22-3-1-2-4-24(22)19-27/h1-10,19,23,25H,11-18,20,29H2,(H,30,33)

Standard InChI Key:  WLPUOXSCELLULE-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA206951

   N-(1-(4-(aminomethyl)phenyl)piperidin-4-yl)-1-(naphthalen-2-ylsulfonyl)piperidine-4-carboxamide

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

Calculated Properties

Molecular Weight: 506.67

Molecular Weight (Monoisotopic): 506.2352

AlogP: 3.48

#Rotatable Bonds: 6

Polar Surface Area: 95.74

Molecular Species: BASE

HBA: 5

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 9.41

CX LogP: 2.55

CX LogD: 0.57

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.53

Np Likeness Score: -1.61

References

1. Miyazaki Y, Kato Y, Manabe T, Shimada H, Mizuno M, Egusa T, Ohkouchi M, Shiromizu I, Matsusue T, Yamamoto I..  (2006)  Synthesis and evaluation of 4-substituted benzylamine derivatives as beta-tryptase inhibitors.,  16  (11): [PMID:16540315] [10.1016/j.bmcl.2006.02.064]

Source

Source(1):

• Scientific Literature