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

ID: ALA4755438

PubChem CID: 162655176

Max Phase: Preclinical

Molecular Formula: C29H32F3N3OS

Molecular Weight: 527.66

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C29H32F3N3OS/c1-35(2)18-17-34-27(36)26(33)19-37-28(22-13-15-23(16-14-22)29(30,31)32)24-9-5-3-7-20(24)11-12-21-8-4-6-10-25(21)28/h3-10,13-16,26H,11-12,17-19,33H2,1-2H3,(H,34,36)

Standard InChI Key:  PLMFXELRLCOATC-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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 35 36  1  0
 35 37  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4755438

   ---

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: 527.66

Molecular Weight (Monoisotopic): 527.2218

AlogP: 4.83

#Rotatable Bonds: 8

Polar Surface Area: 58.36

Molecular Species: BASE

HBA: 4

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 8.63

CX LogP: 5.58

CX LogD: 3.71

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.44

Np Likeness Score: -0.48

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