SID49730577

ID: ALA2144768

PubChem CID: 24792764

Max Phase: Preclinical

Molecular Formula: C21H28N4O8S

Molecular Weight: 496.54

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOC(=O)N1CCN(C(=O)CN2C(=O)COc3ccc(S(=O)(=O)N4CCOCC4)cc32)CC1

Standard InChI:  InChI=1S/C21H28N4O8S/c1-2-32-21(28)23-7-5-22(6-8-23)19(26)14-25-17-13-16(3-4-18(17)33-15-20(25)27)34(29,30)24-9-11-31-12-10-24/h3-4,13H,2,5-12,14-15H2,1H3

Standard InChI Key:  XWUTUCPXISLNTL-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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    3.8926    1.4991    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2964   -1.4973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8533    2.0989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2964    1.4973    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6111   -0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5870    3.7544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1938   -0.7505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4914    1.5003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4933   -1.4997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7909    0.7511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8757    6.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2777    5.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8669    7.5130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2688    7.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5514    9.7561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1906   12.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0
  1  4  2  0
  1 11  1  0
  1 15  1  0
  2 16  1  0
  2 22  1  0
  5 18  2  0
  6 26  1  0
  6 27  1  0
  7 23  2  0
  8 32  1  0
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  9 32  2  0
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 14 17  2  0
 15 17  1  0
 15 19  2  0
 16 20  2  0
 18 22  1  0
 19 20  1  0
 21 23  1  0
 24 26  1  0
 25 27  1  0
 28 30  1  0
 29 31  1  0
 33 34  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2144768

   Ethyl 4-{2-[6-(morpholine-4-sulfonyl)-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-YL]acetyl}piperazine-1-carboxylate

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 496.54

Molecular Weight (Monoisotopic): 496.1628

AlogP: -0.27

#Rotatable Bonds: 5

Polar Surface Area: 126.00

Molecular Species: NEUTRAL

HBA: 8

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 12

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: -1.38

CX LogD: -1.38

Aromatic Rings: 1

Heavy Atoms: 34

QED Weighted: 0.55

Np Likeness Score: -1.96

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays