(R)-2-Amino-N-(2-(2-(2-aminoethoxy)ethoxy)ethyl)-3-((5-(4-(trifluoromethyl)phenyl)-10,11-dihydro-5H-dibenzo[a,d][7]annulen-5-yl)thio)propenamide

ID: ALA4754888

PubChem CID: 162654151

Max Phase: Preclinical

Molecular Formula: C31H36F3N3O3S

Molecular Weight: 587.71

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  NCCOCCOCCNC(=O)C(N)CSC1(c2ccc(C(F)(F)F)cc2)c2ccccc2CCc2ccccc21

Standard InChI:  InChI=1S/C31H36F3N3O3S/c32-31(33,34)25-13-11-24(12-14-25)30(41-21-28(36)29(38)37-16-18-40-20-19-39-17-15-35)26-7-3-1-5-22(26)9-10-23-6-2-4-8-27(23)30/h1-8,11-14,28H,9-10,15-21,35-36H2,(H,37,38)

Standard InChI Key:  MCZKKPVDDNLILL-UHFFFAOYSA-N

Molfile:  

 
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 37 38  1  0
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 39 40  1  0
 40 41  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4754888

   ---

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: 587.71

Molecular Weight (Monoisotopic): 587.2429

AlogP: 4.26

#Rotatable Bonds: 13

Polar Surface Area: 99.60

Molecular Species: BASE

HBA: 6

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 9.46

CX LogP: 4.67

CX LogD: 1.94

Aromatic Rings: 3

Heavy Atoms: 41

QED Weighted: 0.26

Np Likeness Score: -0.35

References

1. Fukai R,Ogo N,Ichida T,Yamane M,Sawada JI,Miyoshi N,Murakami H,Asai A.  (2021)  Design, synthesis, and evaluation of a novel prodrug, a S-trityl--cysteine derivative targeting kinesin spindle protein.,  215  [PMID:33640763] [10.1016/j.ejmech.2021.113288]

Source

Source(1):

• Scientific Literature