5-(3,5-difluorophenyl)-N-((1R,2S)-2-(methylcarbamoyl)cyclohexyl)benzo[d]isothiazole-3-carboxamide

ID: ALA5203562

PubChem CID: 168293392

Max Phase: Preclinical

Molecular Formula: C22H21F2N3O2S

Molecular Weight: 429.49

Names and Identifiers

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

Standard InChI:  InChI=1S/C22H21F2N3O2S/c1-25-21(28)16-4-2-3-5-18(16)26-22(29)20-17-10-12(6-7-19(17)30-27-20)13-8-14(23)11-15(24)9-13/h6-11,16,18H,2-5H2,1H3,(H,25,28)(H,26,29)/t16-,18+/m0/s1

Standard InChI Key:  ANHRGAFRGMKIGH-FUHWJXTLSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5203562

   ---

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: 429.49

Molecular Weight (Monoisotopic): 429.1323

AlogP: 4.28

#Rotatable Bonds: 4

Polar Surface Area: 71.09

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.03

CX LogD: 4.03

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.65

Np Likeness Score: -1.08

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