US9034866, 423

ID: ALA3696709

PubChem CID: 89755008

Max Phase: Preclinical

Molecular Formula: C28H25ClN4O4

Molecular Weight: 516.99

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN1CC[C@@](O)(C#Cc2ccc3c(c2)-c2nc(C(N)=O)c(COc4ccccc4Cl)n2C2CC3C2)C1=O

Standard InChI:  InChI=1S/C28H25ClN4O4/c1-32-11-10-28(36,27(32)35)9-8-16-6-7-19-17-13-18(14-17)33-22(15-37-23-5-3-2-4-21(23)29)24(25(30)34)31-26(33)20(19)12-16/h2-7,12,17-18,36H,10-11,13-15H2,1H3,(H2,30,34)/t17?,18?,28-/m0/s1

Standard InChI Key:  JLDZGENKRHQJFC-FIKOSDKTSA-N

Molfile:  

     RDKit          2D

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   -8.3509   -1.8076    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0
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 18 28  2  0
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 29 30  2  0
 30 17  1  0
 30 31  1  0
 31 12  1  0
 31 32  2  0
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 28 33  1  0
 33 34  2  0
 33 35  1  0
  5 36  1  0
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M  END

Alternative Forms

1. Parent:

   

   ALA3696709

   3-[(2-chlorophenoxy)methyl]-10-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]-5,6,7,12-tetrahydro-5,7-methanobenzo[c]imidazo[1,2-a]azepine-2-carboxamide

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: 516.99

Molecular Weight (Monoisotopic): 516.1564

AlogP: 3.26

#Rotatable Bonds: 4

Polar Surface Area: 110.68

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.14

CX Basic pKa: 2.19

CX LogP: 2.79

CX LogD: 2.79

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.52

Np Likeness Score: -0.52

References

1.  (2015)  Tricyclic compounds and methods of use therefor, 

Source

Source(1):

• BindingDB Database