(R)-2-Acetylamino-3-[5-(4-trifluoromethyl-phenyl)-10,11-dihydro-5H-dibenzo[a,d]cyclohepten-5-ylsulfanyl]-propionic acid

ID: ALA4787200

PubChem CID: 162667274

Max Phase: Preclinical

Molecular Formula: C27H24F3NO3S

Molecular Weight: 499.55

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C27H24F3NO3S/c1-17(32)31-24(25(33)34)16-35-26(20-12-14-21(15-13-20)27(28,29)30)22-8-4-2-6-18(22)10-11-19-7-3-5-9-23(19)26/h2-9,12-15,24H,10-11,16H2,1H3,(H,31,32)(H,33,34)/t24-/m0/s1

Standard InChI Key:  KEUGGLRLWJAVDO-DEOSSOPVSA-N

Molfile:  

 
     RDKit          2D

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   32.3356  -12.1165    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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  6 27  2  0
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 33 35  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA4787200

   ---

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: 499.55

Molecular Weight (Monoisotopic): 499.1429

AlogP: 5.42

#Rotatable Bonds: 6

Polar Surface Area: 66.40

Molecular Species: ACID

HBA: 3

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.85

CX Basic pKa: ┄

CX LogP: 5.96

CX LogD: 2.72

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.48

Np Likeness Score: -0.08

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