SID307072632

ID: ALA3561335

PubChem CID: 44528338

Max Phase: Preclinical

Molecular Formula: C21H21F6N7O7S

Molecular Weight: 401.45

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  NS(=O)(=O)c1cccc(Nc2nc(N[C@@H]3CCNC3)nc3cc[nH]c(=O)c23)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F

Standard InChI:  InChI=1S/C17H19N7O3S.2C2HF3O2/c18-28(26,27)12-3-1-2-10(8-12)21-15-14-13(5-7-20-16(14)25)23-17(24-15)22-11-4-6-19-9-11;2*3-2(4,5)1(6)7/h1-3,5,7-8,11,19H,4,6,9H2,(H,20,25)(H2,18,26,27)(H2,21,22,23,24);2*(H,6,7)/t11-;;/m1../s1

Standard InChI Key:  SMVVUMQRSGWLFR-NVJADKKVSA-N

Molfile:  

     RDKit          2D

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    1.4030    1.3100    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4030    1.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4030    1.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9030    9.8488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7125    3.5939    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.7125    1.8619    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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  1  6  1  0
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 34 35  1  0
 37 42  1  0
 38 42  1  0
 39 42  1  0
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 41 43  2  0
 42 43  1  0
M  END

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: 401.45

Molecular Weight (Monoisotopic): 401.1270

AlogP: 0.48

#Rotatable Bonds: 5

Polar Surface Area: 154.89

Molecular Species: BASE

HBA: 8

HBD: 5

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.55

CX Basic pKa: 9.95

CX LogP: 0.72

CX LogD: -1.38

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.41

Np Likeness Score: -1.39

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays