(S)-N-(2,3-dimethylphenyl)-4-methyl-2-(3-methyl-2-oxo-2,3-dihydrobenzo[d]oxazole-5-sulfonamido)pentanamide

ID: ALA4533959

Chembl Id: CHEMBL4533959

PubChem CID: 155546989

Max Phase: Preclinical

Molecular Formula: C22H27N3O5S

Molecular Weight: 445.54

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cccc(NC(=O)[C@H](CC(C)C)NS(=O)(=O)c2ccc3oc(=O)n(C)c3c2)c1C

Standard InChI:  InChI=1S/C22H27N3O5S/c1-13(2)11-18(21(26)23-17-8-6-7-14(3)15(17)4)24-31(28,29)16-9-10-20-19(12-16)25(5)22(27)30-20/h6-10,12-13,18,24H,11H2,1-5H3,(H,23,26)/t18-/m0/s1

Standard InChI Key:  AREKXOZJCMAGAI-SFHVURJKSA-N

Alternative Forms

1. Parent:

   

   ALA4533959

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 445.54

Molecular Weight (Monoisotopic): 445.1671

AlogP: 3.08

#Rotatable Bonds: 7

Polar Surface Area: 110.41

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.03

CX Basic pKa: ┄

CX LogP: 3.79

CX LogD: 3.79

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.58

Np Likeness Score: -1.52

References

1. Zhou Y, McGillick BE, Teng YG, Haranahalli K, Ojima I, Swaminathan S, Rizzo RC..  (2016)  Identification of small molecule inhibitors of botulinum neurotoxin serotype E via footprint similarity.,  24  (20): [PMID:27543389] [10.1016/j.bmc.2016.07.031]

Source

Source(1):

• Scientific Literature