(R)-{1-[3,5-Bis-(trifluoromethyl)phenyl]ethyl}-(R)-(4,6-O-Benzylidene)-2-O-p-fluorobenzyl-alpha-D-galactopyranoside

ID: ALA5083565

Chembl Id: CHEMBL5083565

PubChem CID: 166627506

Max Phase: Preclinical

Molecular Formula: C31H29F7O5

Molecular Weight: 614.55

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C[C@@H](O[C@H]1O[C@@H]2CC[C@@H](c3ccccc3)O[C@@H]2[C@H](O)[C@H]1OCc1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1

Standard InChI:  InChI=1S/C31H29F7O5/c1-17(20-13-21(30(33,34)35)15-22(14-20)31(36,37)38)41-29-28(40-16-18-7-9-23(32)10-8-18)26(39)27-25(43-29)12-11-24(42-27)19-5-3-2-4-6-19/h2-10,13-15,17,24-29,39H,11-12,16H2,1H3/t17-,24+,25-,26+,27+,28-,29+/m1/s1

Standard InChI Key:  GDEVLXJNDKIZKC-FRLLZOMISA-N

Alternative Forms

1. Parent:

   

   ALA5083565

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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: 614.55

Molecular Weight (Monoisotopic): 614.1903

AlogP: 7.53

#Rotatable Bonds: 7

Polar Surface Area: 57.15

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.97

CX Basic pKa: ┄

CX LogP: 7.64

CX LogD: 7.64

Aromatic Rings: 3

Heavy Atoms: 43

QED Weighted: 0.28

Np Likeness Score: 0.36

References

1. Recio R, Lerena P, Pozo E, Calderón-Montaño JM, Burgos-Morón E, López-Lázaro M, Valdivia V, Pernia Leal M, Mouillac B, Organero JÁ, Khiar N, Fernández I..  (2021)  Carbohydrate-Based NK1R Antagonists with Broad-Spectrum Anticancer Activity.,  64  (14.0): [PMID:34236855] [10.1021/acs.jmedchem.1c00793]

Source

Source(1):

• Scientific Literature