SID89856118

ID: ALA3391712

PubChem CID: 44825985

Max Phase: Preclinical

Molecular Formula: C22H25F3N4O6

Molecular Weight: 384.44

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN=C1N(C)C[C@@H]2[C@@H]3C(=O)N(C)C(=O)[C@@H]3[C@](Cc3ccccc3)(C(=O)OC)N12.O=C(O)C(F)(F)F

Standard InChI:  InChI=1S/C20H24N4O4.C2HF3O2/c1-21-19-22(2)11-13-14-15(17(26)23(3)16(14)25)20(24(13)19,18(27)28-4)10-12-8-6-5-7-9-12;3-2(4,5)1(6)7/h5-9,13-15H,10-11H2,1-4H3;(H,6,7)/t13-,14+,15-,20-;/m1./s1

Standard InChI Key:  OZKJOJXRUISVAA-NFCXNVDASA-N

Molfile:  

     RDKit          2D

 38 40  0  0  0  0  0  0  0  0999 V2000
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    8.4928   -0.1074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2956    2.2421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2307   -1.7663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5483    0.1475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9631    0.9322    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4683    0.9322    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2383   -0.5199    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2157   -0.3374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6282    0.9322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8032    0.9322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7081    0.1475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7233    0.1475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2956    1.4171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6837    1.1871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4179   -0.4337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5808   -1.7835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6906   -0.3633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6756   -1.7922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0956   -1.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0581    1.7168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3733    1.7168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1381   -0.6371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1786    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3536    0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3536   -0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8839   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8839    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3536    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4714    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0
  1 25  1  0
  2 13  2  0
  3 15  2  0
  4 16  2  0
  5  9  1  0
  5 12  1  0
  5 14  1  0
  6 13  1  0
  6 15  1  0
  6 20  1  0
  7 14  1  0
  7 18  1  0
  7 21  1  0
  8 14  2  3
  8 24  1  0
  9 10  1  0
  9 16  1  0
  9 17  1  1
 10 11  1  0
 10 13  1  0
 11 12  1  0
 11 15  1  0
 12 18  1  0
 17 19  1  0
 19 22  2  0
 19 23  1  0
 22 26  1  0
 23 27  2  0
 26 28  2  0
 27 28  1  0
 12 29  1  1
 11 30  1  1
 10 31  1  1
 32 37  1  0
 33 37  1  0
 34 37  1  0
 35 38  2  0
 36 38  1  0
 37 38  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: 384.44

Molecular Weight (Monoisotopic): 384.1798

AlogP: -0.01

#Rotatable Bonds: 3

Polar Surface Area: 82.52

Molecular Species: BASE

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 10.45

CX LogP: 0.67

CX LogD: -1.65

Aromatic Rings: 1

Heavy Atoms: 28

QED Weighted: 0.54

Np Likeness Score: 0.23

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays