S-(3-(3-(2,4-Dichlorophenyl)-5-(hydroxyamino)-5-oxopentanamido)propyl)methanesulfonothioate

ID: ALA4761825

Chembl Id: CHEMBL4761825

PubChem CID: 162660769

Max Phase: Preclinical

Molecular Formula: C15H20Cl2N2O5S2

Molecular Weight: 443.37

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CS(=O)(=O)SCCCNC(=O)CC(CC(=O)NO)c1ccc(Cl)cc1Cl

Standard InChI:  InChI=1S/C15H20Cl2N2O5S2/c1-26(23,24)25-6-2-5-18-14(20)7-10(8-15(21)19-22)12-4-3-11(16)9-13(12)17/h3-4,9-10,22H,2,5-8H2,1H3,(H,18,20)(H,19,21)

Standard InChI Key:  SJAXWQDRHLFICZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4761825

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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: 443.37

Molecular Weight (Monoisotopic): 442.0191

AlogP: 2.56

#Rotatable Bonds: 10

Polar Surface Area: 112.57

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.90

CX Basic pKa: ┄

CX LogP: 1.08

CX LogD: 1.07

Aromatic Rings: 1

Heavy Atoms: 26

QED Weighted: 0.22

Np Likeness Score: -0.85

References

1. Lin L,Olson ME,Sugane T,Turner LD,Tararina MA,Nielsen AL,Kurbanov EK,Pellett S,Johnson EA,Cohen SM,Allen KN,Janda KD.  (2020)  Catch and Anchor Approach To Combat Both Toxicity and Longevity of Botulinum Toxin A.,  63  (19.0): [PMID:32886509] [10.1021/acs.jmedchem.0c01006]

Source

Source(1):

• Scientific Literature