FOSIGOTIFATOR

ID: ALA5315045

Max Phase: Phase

Molecular Formula: C25H27Cl2F2N2O9P

Molecular Weight: 639.37

Molecule Type: Small molecule

Names and Identifiers

Synonyms from Alternative Forms(2): Abbv-cls-7262 | Fosigotifator sodium tromethamine

Canonical SMILES:  O=C(COc1ccc(Cl)c(F)c1)NC12CCC(NC(=O)COc3ccc(Cl)c(F)c3)(CC1)[C@@H](OCOP(=O)(O)O)C2

Standard InChI:  InChI=1S/C25H27Cl2F2N2O9P/c26-17-3-1-15(9-19(17)28)37-12-22(32)30-24-5-7-25(8-6-24,21(11-24)39-14-40-41(34,35)36)31-23(33)13-38-16-2-4-18(27)20(29)10-16/h1-4,9-10,21H,5-8,11-14H2,(H,30,32)(H,31,33)(H2,34,35,36)/t21-,24?,25?/m0/s1

Standard InChI Key:  IURMHIZNAHLQRX-ANYOXOOPSA-N

Molfile:  

     RDKit          2D

 41 44  0  0  0  0  0  0  0  0999 V2000
    6.4123    1.4462    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.5625    2.8605    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1626    2.1389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5875    1.4318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3377    2.1245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9377    1.4030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3626    0.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1875    0.7102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1128    1.3886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6879    2.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8631    2.0814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4382    2.7885    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2133    2.0526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6133    2.7741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1884    3.4813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0365    2.7453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6365    3.4669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8613    2.7309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2862    3.4381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1111    3.4237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5360    4.1309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7858    4.8236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3609    4.1165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6107    4.8092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0107    4.0877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5857    3.3805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7609    3.3949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8355    4.0733    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.9857    2.6589    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6116    2.0382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.3598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0658    2.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4842    2.6174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8863    4.1596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5883    4.2028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4132    4.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8381    3.5101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6630    3.5245    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.6774    2.6996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6486    4.3493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4879    3.5389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
  3  4  2  0
  1  4  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  3  5  1  0
  4  8  1  0
  9 10  1  0
  6  9  1  0
 10 11  1  0
 13 14  1  0
 12 14  1  0
 12 11  1  0
 16 17  1  0
 15 17  1  0
 15 14  1  0
 18 19  1  0
 16 18  1  0
 19 20  1  0
 22 23  1  0
 21 23  1  0
 21 20  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 22 24  2  0
 23 27  2  0
 25 28  1  0
 26 29  1  0
 13 30  1  0
 30 16  1  0
 11 31  2  0
 14 32  1  0
 16 33  1  0
 33 32  1  0
 19 34  2  0
 15 35  1  6
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
 38 40  1  0
 38 41  1  0
M  END

Alternative Forms

1. Alternative Forms:

   

   ALA5315045

   FOSIGOTIFATOR SODIUM TROMETHAMINE

2. Parent:

   

   ALA5315045

   FOSIGOTIFATOR

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: 639.37

Molecular Weight (Monoisotopic): 638.0799

AlogP: 3.87

#Rotatable Bonds: 12

Polar Surface Area: 152.65

Molecular Species: ACID

HBA: 7

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 1.46

CX Basic pKa: ┄

CX LogP: 2.89

CX LogD: -0.41

Aromatic Rings: 2

Heavy Atoms: 41

QED Weighted: 0.20

Np Likeness Score: -0.37

References

1. International Nonproprietary Names for Pharmaceutical Substances (INN), 

Source

Source(1):

• International Nonproprietary Names