ID: ALA67473

Max Phase: Preclinical

Molecular Formula: C16H20N2O5

Molecular Weight: 320.35

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)[C@H](C(=O)O)N1C[C@H](NC(=O)COc2ccccc2)C1=O

Standard InChI:  InChI=1S/C16H20N2O5/c1-10(2)14(16(21)22)18-8-12(15(18)20)17-13(19)9-23-11-6-4-3-5-7-11/h3-7,10,12,14H,8-9H2,1-2H3,(H,17,19)(H,21,22)/t12-,14+/m0/s1

Standard InChI Key:  XRXZPHODHMFVTJ-GXTWGEPZSA-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: 320.35

Molecular Weight (Monoisotopic): 320.1372

AlogP: 0.50

#Rotatable Bonds: 7

Polar Surface Area: 95.94

Molecular Species: ACID

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.57

CX Basic pKa:

CX LogP: 0.80

CX LogD: -2.55

Aromatic Rings: 1

Heavy Atoms: 23

QED Weighted: 0.71

Np Likeness Score: -0.67

References

1. Chen Z, Demuth TP, Wireko FC..  (2001)  Stereoselective synthesis and antibacterial evaluation of 4-amido-isothiazolidinone oxides.,  11  (16): [PMID:11514150] [10.1016/s0960-894x(01)00409-7]

Source

Source(1):

• Scientific Literature