(4S,5R)-3-((5-(3,5-difluorophenyl)benzo[d]isothiazole-3-carbonyl)-L-valyl)-N,2,2,5-tetramethyloxazolidine-4-carboxamide

ID: ALA5190587

PubChem CID: 168281608

Max Phase: Preclinical

Molecular Formula: C27H30F2N4O4S

Molecular Weight: 544.62

Names and Identifiers

Canonical SMILES:  CNC(=O)[C@@H]1[C@@H](C)OC(C)(C)N1C(=O)[C@@H](NC(=O)c1nsc2ccc(-c3cc(F)cc(F)c3)cc12)C(C)C

Standard InChI:  InChI=1S/C27H30F2N4O4S/c1-13(2)21(26(36)33-23(25(35)30-6)14(3)37-27(33,4)5)31-24(34)22-19-11-15(7-8-20(19)38-32-22)16-9-17(28)12-18(29)10-16/h7-14,21,23H,1-6H3,(H,30,35)(H,31,34)/t14-,21+,23+/m1/s1

Standard InChI Key:  DPKSNUQWBQASKU-ZGFCVWDJSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5190587

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 544.62

Molecular Weight (Monoisotopic): 544.1956

AlogP: 4.09

#Rotatable Bonds: 6

Polar Surface Area: 100.63

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.49

CX Basic pKa: ┄

CX LogP: 3.90

CX LogD: 3.90

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.49

Np Likeness Score: -0.76

References

1. Proj M, Bozovičar K, Hrast M, Frlan R, Gobec S..  (2022)  DNA-encoded library screening on two validated enzymes of the peptidoglycan biosynthetic pathway.,  73  [PMID:35917835] [10.1016/j.bmcl.2022.128915]

Source

Source(1):

• Scientific Literature