US8470816, 82

ID: ALA3642162

PubChem CID: 71699792

Max Phase: Preclinical

Molecular Formula: C29H28Cl2F6N2O3

Molecular Weight: 637.45

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=O)C1CCC(C(=O)N2CC(c3ccc(Cl)c(Cl)c3)[C@H](N(C)C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2)CC1

Standard InChI:  InChI=1S/C29H28Cl2F6N2O3/c1-15(40)16-3-5-17(6-4-16)27(42)39-13-22(18-7-8-23(30)24(31)11-18)25(14-39)38(2)26(41)19-9-20(28(32,33)34)12-21(10-19)29(35,36)37/h7-12,16-17,22,25H,3-6,13-14H2,1-2H3/t16?,17?,22?,25-/m1/s1

Standard InChI Key:  CCRJBODRXVWELY-TYHVNVTKSA-N

Molfile:  

     RDKit          2D

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    0.0605   -9.3710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5772    0.2566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2780    5.3171    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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  3  2  1  6
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 30 31  1  0
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 31 39  1  0
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M  END

Alternative Forms

1. Parent:

   

   ALA3642162

   N-[(3S)-1-(4-acetylcyclohexanecarbonyl)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 637.45

Molecular Weight (Monoisotopic): 636.1381

AlogP: 7.49

#Rotatable Bonds: 5

Polar Surface Area: 57.69

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 6.71

CX LogD: 6.71

Aromatic Rings: 2

Heavy Atoms: 42

QED Weighted: 0.32

Np Likeness Score: -0.84

References

1.  (2013)  Nitrogen-containing heterocyclic compound and use thereof, 

Source

Source(1):

• BindingDB Database