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

ID: ALA4468627

PubChem CID: 54597923

Max Phase: Preclinical

Molecular Formula: C24H22Cl2F17NO2

Molecular Weight: 750.32

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)F

Standard InChI:  InChI=1S/C24H22Cl2F17NO2/c25-9-11-44(12-10-26)15-6-4-14(5-7-15)2-1-3-16(45)46-13-8-17(27,28)18(29,30)19(31,32)20(33,34)21(35,36)22(37,38)23(39,40)24(41,42)43/h4-7H,1-3,8-13H2

Standard InChI Key:  IXEPJFSNKMLKDE-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4468627

   3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluorodecyl 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: 750.32

Molecular Weight (Monoisotopic): 749.0756

AlogP: 9.24

#Rotatable Bonds: 18

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: 10.21

CX LogD: 10.21

Aromatic Rings: 1

Heavy Atoms: 46

QED Weighted: 0.09

Np Likeness Score: -0.29

References

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

Source

Source(1):

• Scientific Literature