[3,5-bis(trifluoromethyl)phenyl]methyl (3S)-2-acetyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate

ID: ALA5286117

Max Phase: Preclinical

Molecular Formula: C23H18F6N2O3

Molecular Weight: 484.40

Names and Identifiers

Canonical SMILES:  CC(=O)N1Cc2[nH]c3ccccc3c2C[C@H]1C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1

Standard InChI:  InChI=1S/C23H18F6N2O3/c1-12(32)31-10-19-17(16-4-2-3-5-18(16)30-19)9-20(31)21(33)34-11-13-6-14(22(24,25)26)8-15(7-13)23(27,28)29/h2-8,20,30H,9-11H2,1H3/t20-/m0/s1

Standard InChI Key:  YHCARYOWLPOIJH-FQEVSTJZSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5286117

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 484.40

Molecular Weight (Monoisotopic): 484.1222

AlogP: 5.22

#Rotatable Bonds: 3

Polar Surface Area: 62.40

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.52

CX LogD: 4.52

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.41

Np Likeness Score: -0.63

References

1. Van der Poorten O, Knuhtsen A, Sejer Pedersen D, Ballet S, Tourwé D..  (2016)  Side Chain Cyclized Aromatic Amino Acids: Great Tools as Local Constraints in Peptide and Peptidomimetic Design.,  59  (24): [PMID:27690430] [10.1021/acs.jmedchem.6b01029]

Source

Source(1):

• Scientific Literature