octadecyl 4-(4-(bis(2-chloroethyl)amino)phenyl)butanoate

ID: ALA4532674

PubChem CID: 54597971

Max Phase: Preclinical

Molecular Formula: C32H55Cl2NO2

Molecular Weight: 556.70

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCCCCCCCCCCCCCCCOC(=O)CCCc1ccc(N(CCCl)CCCl)cc1

Standard InChI:  InChI=1S/C32H55Cl2NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-29-37-32(36)20-18-19-30-21-23-31(24-22-30)35(27-25-33)28-26-34/h21-24H,2-20,25-29H2,1H3

Standard InChI Key:  RYRLUKXHQCAGOM-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4532674

   Octadecyl 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: 556.70

Molecular Weight (Monoisotopic): 555.3610

AlogP: 10.10

#Rotatable Bonds: 26

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: 11.63

CX LogD: 11.63

Aromatic Rings: 1

Heavy Atoms: 37

QED Weighted: 0.06

Np Likeness Score: -0.18

References

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

Source

Source(1):

• Scientific Literature