(R)-8-(4-Fluoro-N-(1-(hydroxyamino)-1-oxopropan-2-yl)-3-methylphenylsulfonamido)octanoic acid

ID: ALA3634972

Chembl Id: CHEMBL3634972

PubChem CID: 122196500

Max Phase: Preclinical

Molecular Formula: C18H27FN2O6S

Molecular Weight: 418.49

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc(S(=O)(=O)N(CCCCCCCC(=O)O)[C@H](C)C(=O)NO)ccc1F

Standard InChI:  InChI=1S/C18H27FN2O6S/c1-13-12-15(9-10-16(13)19)28(26,27)21(14(2)18(24)20-25)11-7-5-3-4-6-8-17(22)23/h9-10,12,14,25H,3-8,11H2,1-2H3,(H,20,24)(H,22,23)/t14-/m1/s1

Standard InChI Key:  CFDZWKNEGWOBPQ-CQSZACIVSA-N

Alternative Forms

1. Parent:

   

   ALA3634972

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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: 418.49

Molecular Weight (Monoisotopic): 418.1574

AlogP: 2.44

#Rotatable Bonds: 12

Polar Surface Area: 124.01

Molecular Species: ACID

HBA: 5

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.28

CX Basic pKa: ┄

CX LogP: 2.70

CX LogD: -0.30

Aromatic Rings: 1

Heavy Atoms: 28

QED Weighted: 0.27

Np Likeness Score: -1.05

References

1. Kurbanov EK, Chiu TL, Solberg J, Francis S, Maize KM, Fernandez J, Johnson RL, Hawkinson JE, Walters MA, Finzel BC, Amin EA..  (2015)  Probing the S2' Subsite of the Anthrax Toxin Lethal Factor Using Novel N-Alkylated Hydroxamates.,  58  (21): [PMID:26492514] [10.1021/acs.jmedchem.5b01446]

Source

Source(1):

• Scientific Literature