N-(3-(1-acetylpiperidin-4-yl)-2,3,4,5-tetrahydro-1H-benzo[d]azepin-7-yl)-4-butylbenzenesulfonamide

ID: ALA1078863

PubChem CID: 46882347

Max Phase: Preclinical

Molecular Formula: C27H37N3O3S

Molecular Weight: 483.68

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCN(C2CCN(C(C)=O)CC2)CC3)cc1

Standard InChI:  InChI=1S/C27H37N3O3S/c1-3-4-5-22-6-10-27(11-7-22)34(32,33)28-25-9-8-23-12-16-30(17-13-24(23)20-25)26-14-18-29(19-15-26)21(2)31/h6-11,20,26,28H,3-5,12-19H2,1-2H3

Standard InChI Key:  BNGJUFOQKFIMHD-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA1078863

   N-[3-(1-acetylpiperidin-4-yl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-4-butylbenzenesulfonamide

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: 483.68

Molecular Weight (Monoisotopic): 483.2556

AlogP: 4.24

#Rotatable Bonds: 7

Polar Surface Area: 69.72

Molecular Species: BASE

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.25

CX Basic pKa: 9.36

CX LogP: 2.80

CX LogD: 1.93

Aromatic Rings: 2

Heavy Atoms: 34

QED Weighted: 0.64

Np Likeness Score: -1.16

References

1. Bailey JM, Scott JS, Basilla JB, Bolton VJ, Boyfield I, Evans DG, Fleury E, Heightman TD, Jarvie EM, Lawless K, Matthews KL, McKay F, Mok H, Muir A, Orlek BS, Sanger GJ, Stemp G, Stevens AJ, Thompson M, Ward J, Vaidya K, Westaway SM..  (2009)  The discovery and optimisation of benzazepine sulfonamide and sulfones as potent agonists of the motilin receptor.,  19  (22): [PMID:19804969] [10.1016/j.bmcl.2009.09.027]

Source

Source(1):

• Scientific Literature