(S)-5-(3,5-difluorophenyl)-N-(4-(methylamino)-4-oxobutan-2-yl)benzo[d]isothiazole-3-carboxamide

ID: ALA5200701

PubChem CID: 168291338

Max Phase: Preclinical

Molecular Formula: C19H17F2N3O2S

Molecular Weight: 389.43

Names and Identifiers

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

Standard InChI:  InChI=1S/C19H17F2N3O2S/c1-10(5-17(25)22-2)23-19(26)18-15-8-11(3-4-16(15)27-24-18)12-6-13(20)9-14(21)7-12/h3-4,6-10H,5H2,1-2H3,(H,22,25)(H,23,26)/t10-/m0/s1

Standard InChI Key:  KPCNNGGCIMYNTP-JTQLQIEISA-N

Molfile:  

 
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    1.2121    1.6221    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3419   -1.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3782   -2.4465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9111   -1.2672    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA5200701

   ---

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: 389.43

Molecular Weight (Monoisotopic): 389.1010

AlogP: 3.50

#Rotatable Bonds: 5

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: 2.98

CX LogD: 2.98

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.70

Np Likeness Score: -1.49

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