NA

ID: ALA4514531

PubChem CID: 134824319

Max Phase: Preclinical

Molecular Formula: C19H16N4O5S

Molecular Weight: 412.43

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cc(=O)oc2cc(OCc3cn(-c4ccc(S(N)(=O)=O)cc4)nn3)ccc12

Standard InChI:  InChI=1S/C19H16N4O5S/c1-12-8-19(24)28-18-9-15(4-7-17(12)18)27-11-13-10-23(22-21-13)14-2-5-16(6-3-14)29(20,25)26/h2-10H,11H2,1H3,(H2,20,25,26)

Standard InChI Key:  FZDBFKSUQGXABT-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    8.5386   -2.5332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2530   -2.1210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9647   -2.5327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9647   -3.3578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2548   -3.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5386   -3.3615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6792   -3.7703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3937   -3.3578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3937   -2.5328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6792   -2.1203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1082   -2.1203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6792   -4.5953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8241   -2.1207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1097   -2.5332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3952   -2.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6419   -2.4560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0901   -1.8433    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5023   -1.1291    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3090   -1.3006    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2651   -1.8433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8523   -2.5576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0298   -2.5569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6172   -1.8422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0263   -1.1305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8508   -1.1257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7922   -1.8422    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3797   -2.5567    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7922   -1.0156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0778   -1.4281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  1  0
  4  3  2  0
  5  4  1  0
  6  5  2  0
  1  6  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  3 10  1  0
  9 11  2  0
  7 12  1  0
  1 13  1  0
 13 14  1  0
 14 15  1  0
 16 15  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 15  1  0
 20 17  1  0
 21 20  2  0
 22 21  1  0
 23 22  2  0
 24 23  1  0
 25 24  2  0
 20 25  1  0
 23 26  1  0
 26 27  1  0
 26 28  2  0
 26 29  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA4514531

   ---

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: 412.43

Molecular Weight (Monoisotopic): 412.0841

AlogP: 1.91

#Rotatable Bonds: 5

Polar Surface Area: 130.31

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.56

CX Basic pKa: ┄

CX LogP: 2.04

CX LogD: 2.04

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.50

Np Likeness Score: -1.62

References

1. Xu Z, Zhao SJ, Liu Y..  (2019)  1,2,3-Triazole-containing hybrids as potential anticancer agents: Current developments, action mechanisms and structure-activity relationships.,  183  [PMID:31546197] [10.1016/j.ejmech.2019.111700]

Source

Source(1):

• Scientific Literature