3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl 4-(4-(bis(2-chloroethyl)amino)phenyl)butanoate

ID: ALA4560078

PubChem CID: 54597924

Max Phase: Preclinical

Molecular Formula: C26H22Cl2F21NO2

Molecular Weight: 850.33

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(CCCc1ccc(N(CCCl)CCCl)cc1)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F

Standard InChI:  InChI=1S/C26H22Cl2F21NO2/c27-9-11-50(12-10-28)15-6-4-14(5-7-15)2-1-3-16(51)52-13-8-17(29,30)18(31,32)19(33,34)20(35,36)21(37,38)22(39,40)23(41,42)24(43,44)25(45,46)26(47,48)49/h4-7H,1-3,8-13H2

Standard InChI Key:  NPLBBPXOCFPTKL-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4560078

   3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-Henicosafluorododecyl 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoate

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: 850.33

Molecular Weight (Monoisotopic): 849.0692

AlogP: 10.51

#Rotatable Bonds: 20

Polar Surface Area: 29.54

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 1.72

CX LogP: 11.61

CX LogD: 11.61

Aromatic Rings: 1

Heavy Atoms: 52

QED Weighted: 0.07

Np Likeness Score: -0.25

References

1.  (2016)  7  (8): [10.1039/C6MD00271D]

Source

Source(1):

• Scientific Literature