Allyl (3-(benzo[d]thiazol-2-yl)-7-(diethylamino)-2H-chromen-2-ylidene)carbamate

ID: ALA5290608

Max Phase: Preclinical

Molecular Formula: C24H23N3O3S

Molecular Weight: 433.53

Names and Identifiers

Canonical SMILES:  C=CCOC(=O)/N=c1\oc2cc(N(CC)CC)ccc2cc1-c1nc2ccccc2s1

Standard InChI:  InChI=1S/C24H23N3O3S/c1-4-13-29-24(28)26-22-18(23-25-19-9-7-8-10-21(19)31-23)14-16-11-12-17(15-20(16)30-22)27(5-2)6-3/h4,7-12,14-15H,1,5-6,13H2,2-3H3/b26-22-

Standard InChI Key:  HBWNDXAVUPAAIJ-ROMGYVFFSA-N

Molfile:  

 
     RDKit          2D

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    0.0016   -1.1445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4219   -1.1405    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7103   -2.3730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6896    0.9186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2208    1.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4201    1.3204    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5496    2.2985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3478    2.3792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8157    1.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4910    0.9997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8451   -1.1467    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8451   -1.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5567   -2.3792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5567   -0.7358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2683   -1.1467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  9 11  2  0
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 20 26  1  0
  2 27  1  0
 27 28  1  0
 28 29  1  0
 27 30  1  0
 30 31  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5290608

   ---

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: 433.53

Molecular Weight (Monoisotopic): 433.1460

AlogP: 5.78

#Rotatable Bonds: 6

Polar Surface Area: 67.93

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 4.30

CX LogP: 5.69

CX LogD: 5.69

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.36

Np Likeness Score: -1.33

References

1. Mou Y, Wen S, Li YX, Gao XX, Zhang X, Jiang ZY..  (2020)  Recent progress in Keap1-Nrf2 protein-protein interaction inhibitors.,  202  [PMID:32668381] [10.1016/j.ejmech.2020.112532]

Source

Source(1):

• Scientific Literature