1-(3-(3,4-dimethoxyphenyl)-1-hydroxy-11-(4-(trifluoromethyl)phenyl)-3,4-dihydro-2H-dibenzo[b,e][1,4]diazepin-10(11H)-yl)hexan-1-one

ID: ALA4743914

Max Phase: Preclinical

Molecular Formula: C34H35F3N2O4

Molecular Weight: 592.66

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCCC(=O)N1c2ccccc2N=C2CC(c3ccc(OC)c(OC)c3)CC(O)=C2C1c1ccc(C(F)(F)F)cc1

Standard InChI:  InChI=1S/C34H35F3N2O4/c1-4-5-6-11-31(41)39-27-10-8-7-9-25(27)38-26-18-23(22-14-17-29(42-2)30(20-22)43-3)19-28(40)32(26)33(39)21-12-15-24(16-13-21)34(35,36)37/h7-10,12-17,20,23,33,40H,4-6,11,18-19H2,1-3H3

Standard InChI Key:  NNTIUAYUQKWPSI-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4743914

   ---

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: 592.66

Molecular Weight (Monoisotopic): 592.2549

AlogP: 8.85

#Rotatable Bonds: 8

Polar Surface Area: 71.36

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 7.91

CX Basic pKa: 1.81

CX LogP: 7.36

CX LogD: 7.24

Aromatic Rings: 3

Heavy Atoms: 43

QED Weighted: 0.27

Np Likeness Score: -0.50

References

1. Pereira GAN,da Silva EB,Braga SFP,Leite PG,Martins LC,Vieira RP,Soh WT,Villela FS,Costa FMR,Ray D,de Andrade SF,Brandstetter H,Oliveira RB,Caffrey CR,Machado FS,Ferreira RS.  (2019)  Discovery and characterization of trypanocidal cysteine protease inhibitors from the 'malaria box'.,  179  [PMID:31284086] [10.1016/j.ejmech.2019.06.062]

Source

Source(1):

• Scientific Literature