2-(1-acetylindoline-6-sulfonamido)-N-(4-chlorobenzyl)-4-methylpentanamide

ID: ALA1823946

Chembl Id: CHEMBL1823946

PubChem CID: 56662186

Max Phase: Preclinical

Molecular Formula: C23H28ClN3O4S

Molecular Weight: 478.01

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=O)N1CCc2ccc(S(=O)(=O)NC(CC(C)C)C(=O)NCc3ccc(Cl)cc3)cc21

Standard InChI:  InChI=1S/C23H28ClN3O4S/c1-15(2)12-21(23(29)25-14-17-4-7-19(24)8-5-17)26-32(30,31)20-9-6-18-10-11-27(16(3)28)22(18)13-20/h4-9,13,15,21,26H,10-12,14H2,1-3H3,(H,25,29)

Standard InChI Key:  DAKWZMIFSDKJDV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1823946

   2-[(1-acetyl-2,3-dihydroindol-6-yl)sulfonylamino]-N-[(4-chlorophenyl)methyl]-4-methylpentanamide

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: 478.01

Molecular Weight (Monoisotopic): 477.1489

AlogP: 3.26

#Rotatable Bonds: 8

Polar Surface Area: 95.58

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.97

CX Basic pKa: ┄

CX LogP: 2.99

CX LogD: 2.99

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.61

Np Likeness Score: -1.41

References

1. Lowery CA, Salzameda NT, Sawada D, Kaufmann GF, Janda KD..  (2010)  Medicinal chemistry as a conduit for the modulation of quorum sensing.,  53  (21): [PMID:20669927] [10.1021/jm901742e]

Source

Source(1):

• Scientific Literature