2-(2-acetamidothiazol-4-yl)-N-(2-(3-ethylureido)benzo[d]thiazol-6-yl)acetamide

ID: ALA5285496

Max Phase: Preclinical

Molecular Formula: C17H18N6O3S2

Molecular Weight: 418.50

Names and Identifiers

Canonical SMILES:  CCNC(=O)Nc1nc2ccc(NC(=O)Cc3csc(NC(C)=O)n3)cc2s1

Standard InChI:  InChI=1S/C17H18N6O3S2/c1-3-18-15(26)23-17-22-12-5-4-10(6-13(12)28-17)20-14(25)7-11-8-27-16(21-11)19-9(2)24/h4-6,8H,3,7H2,1-2H3,(H,20,25)(H,19,21,24)(H2,18,22,23,26)

Standard InChI Key:  OALQOPBHQOHIBI-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    1.1289    1.0046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1289    0.1793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4188   -0.2323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2975    0.1756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9136   -0.0755    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3986    0.5919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9137    1.2594    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2238    0.5919    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6363   -0.1226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4614   -0.1226    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6992   -0.8372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2238   -0.8372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0489    0.0123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4612    0.7267    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9093    1.3395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4614   -0.7020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2866   -0.7020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6992   -1.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6992    0.0123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7266    0.1790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 25 27  2  0
 17 28  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA5285496

   ---

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: 418.50

Molecular Weight (Monoisotopic): 418.0882

AlogP: 3.03

#Rotatable Bonds: 6

Polar Surface Area: 125.11

Molecular Species: NEUTRAL

HBA: 7

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.59

CX Basic pKa: ┄

CX LogP: 2.32

CX LogD: 2.09

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.49

Np Likeness Score: -2.95

References

1. Dighe SN, Collet TA..  (2020)  Recent advances in DNA gyrase-targeted antimicrobial agents.,  199  [PMID:32460040] [10.1016/j.ejmech.2020.112326]

Source

Source(1):

• Scientific Literature