N-(1-Carboxy-2-((5-(4-(trifluoromethyl)phenyl)-10,11-dihydro-5H-dibenzo[a,d][7]annulen-5-yl)thio)ethyl)glutamine

ID: ALA4756522

PubChem CID: 162655355

Max Phase: Preclinical

Molecular Formula: C31H30F3NO5S

Molecular Weight: 585.64

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  N[C@@H](CCC(=O)C[C@@H](CSC1(c2ccc(C(F)(F)F)cc2)c2ccccc2CCc2ccccc21)C(=O)O)C(=O)O

Standard InChI:  InChI=1S/C31H30F3NO5S/c32-31(33,34)23-13-11-22(12-14-23)30(41-18-21(28(37)38)17-24(36)15-16-27(35)29(39)40)25-7-3-1-5-19(25)9-10-20-6-2-4-8-26(20)30/h1-8,11-14,21,27H,9-10,15-18,35H2,(H,37,38)(H,39,40)/t21-,27-/m0/s1

Standard InChI Key:  SBYDSIBMTYAWBB-IDISGSTGSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4756522

   ---

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: 585.64

Molecular Weight (Monoisotopic): 585.1797

AlogP: 5.68

#Rotatable Bonds: 11

Polar Surface Area: 117.69

Molecular Species: ZWITTERION

HBA: 5

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 1.82

CX Basic pKa: 9.11

CX LogP: 4.10

CX LogD: 1.16

Aromatic Rings: 3

Heavy Atoms: 41

QED Weighted: 0.27

Np Likeness Score: 0.23

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