N-(2'-Acetamido-4'-methyl-[4,5'-bithiazol]-2-yl)-2-bromoacetamide

ID: ALA4590346

PubChem CID: 155567806

Max Phase: Preclinical

Molecular Formula: C11H11BrN4O2S2

Molecular Weight: 375.27

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(=O)Nc1nc(C)c(-c2csc(NC(=O)CBr)n2)s1

Standard InChI:  InChI=1S/C11H11BrN4O2S2/c1-5-9(20-11(13-5)14-6(2)17)7-4-19-10(15-7)16-8(18)3-12/h4H,3H2,1-2H3,(H,13,14,17)(H,15,16,18)

Standard InChI Key:  VXNBNOYDTNSYQP-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 20 21  0  0  0  0  0  0  0  0999 V2000
    4.7918   -5.7720    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306   -5.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3846   -4.5132    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2032   -4.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4531   -5.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2443   -5.4989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8803   -4.9861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5678   -5.4329    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.3560   -6.2236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5394   -6.2641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9354   -6.7989    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7225   -6.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3019   -7.1663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0931   -6.9544    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    8.9344   -5.7998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6105   -3.8017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3394   -5.4989    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7641   -4.9237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9729   -5.1356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9719   -4.1324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  6  5  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10  6  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  2  0
  4 16  1  0
  2 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA4590346

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 375.27

Molecular Weight (Monoisotopic): 373.9507

AlogP: 2.87

#Rotatable Bonds: 4

Polar Surface Area: 83.98

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.60

CX Basic pKa: ┄

CX LogP: 2.02

CX LogD: 1.79

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.81

Np Likeness Score: -2.21

References

1. Tassini S, Langron E, Delang L, Mirabelli C, Lanko K, Crespan E, Kissova M, Tagliavini G, Fontò G, Bertoni S, Palese S, Giorgio C, Ravanetti F, Ragionieri L, Zamperini C, Mancini A, Dreassi E, Maga G, Vergani P, Neyts J, Radi M..  (2019)  Multitarget CFTR Modulators Endowed with Multiple Beneficial Side Effects for Cystic Fibrosis Patients: Toward a Simplified Therapeutic Approach †.,  62  (23): [PMID:31729878] [10.1021/acs.jmedchem.9b01416]

Source

Source(1):

• Scientific Literature