US9150577, 31

ID: ALA3973806

PubChem CID: 68323504

Max Phase: Preclinical

Molecular Formula: C27H27N5O3

Molecular Weight: 469.55

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(Nc1cnn(Cc2ccccc2)c1)c1ccc2cc3n(c2c1)CC1(CCOCC1)CNC3=O

Standard InChI:  InChI=1S/C27H27N5O3/c33-25(30-22-14-29-31(16-22)15-19-4-2-1-3-5-19)21-7-6-20-12-24-26(34)28-17-27(8-10-35-11-9-27)18-32(24)23(20)13-21/h1-7,12-14,16H,8-11,15,17-18H2,(H,28,34)(H,30,33)

Standard InChI Key:  DXVCFVJKINIMEA-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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    1.8869   -6.7645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4396   -7.1617    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0590   -8.6135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3318   -9.1403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2097  -11.0151    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3514    1.0778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2896    1.8259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7286    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3515    1.0777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2985   -0.9778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9921   -2.4462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7500   -1.5574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.5574    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5767   -2.8095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1989   -4.2600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
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  7 15  1  0
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  2 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 26  1  0
 26 32  1  0
 32 33  1  0
 33 21  1  0
 33 34  1  0
 34 19  1  0
 34 35  2  0
 35 16  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3973806

   N-(1-benzylpyrazol-4-yl)-1-oxospiro[3,5-dihydro-2H-[1,4]diazepino[1,2-a]indole-4,4'-oxane]-8-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: 469.55

Molecular Weight (Monoisotopic): 469.2114

AlogP: 3.68

#Rotatable Bonds: 4

Polar Surface Area: 90.18

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 1.25

CX LogP: 2.57

CX LogD: 2.57

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.48

Np Likeness Score: -1.32

References

1.  (2015)  Heterocyclic compounds containing an indole core, 

Source

Source(1):

• BindingDB Database