ID: ALA2092878

Max Phase: Preclinical

Molecular Formula: C13H19NO4S

Molecular Weight: 285.37

Molecule Type: Small molecule

Representations

Synonyms (1): 3-Benzenesulfonyl-Heptanoic Acid Hydroxyamide
Synonyms from Alternative Forms(1):

Canonical SMILES:  CCCC[C@@H](CC(=O)NO)S(=O)(=O)c1ccccc1

Standard InChI:  InChI=1S/C13H19NO4S/c1-2-3-7-12(10-13(15)14-16)19(17,18)11-8-5-4-6-9-11/h4-6,8-9,12,16H,2-3,7,10H2,1H3,(H,14,15)/t12-/m0/s1

Standard InChI Key:  TUUMURVUDGZZQZ-LBPRGKRZSA-N

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

Properties

Molecular Weight: 285.37

Molecular Weight (Monoisotopic): 285.1035

AlogP: 1.91

#Rotatable Bonds: 7

Polar Surface Area: 83.47

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.89

CX Basic pKa:

CX LogP: 1.85

CX LogD: 1.84

Aromatic Rings: 1

Heavy Atoms: 19

QED Weighted: 0.59

Np Likeness Score: -0.30

References

1. Apfel C, Banner DW, Bur D, Dietz M, Hirata T, Hubschwerlen C, Locher H, Page MG, Pirson W, Rossé G, Specklin JL..  (2000)  Hydroxamic acid derivatives as potent peptide deformylase inhibitors and antibacterial agents.,  43  (12): [PMID:10882358] [10.1021/jm000018k]

Source

Source(1):

• Scientific Literature