US9340510, 2.032

ID: ALA3984243

PubChem CID: 118952234

Max Phase: Preclinical

Molecular Formula: C29H34N4O3S

Molecular Weight: 518.68

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=O)Nc1nc(C)c(C(=O)N[C@@H](C)c2ccc(CN3CCc4cc(OCC5CC5)ccc4C3)cc2)s1

Standard InChI:  InChI=1S/C29H34N4O3S/c1-18(30-28(35)27-19(2)31-29(37-27)32-20(3)34)23-8-6-21(7-9-23)15-33-13-12-24-14-26(11-10-25(24)16-33)36-17-22-4-5-22/h6-11,14,18,22H,4-5,12-13,15-17H2,1-3H3,(H,30,35)(H,31,32,34)/t18-/m0/s1

Standard InChI Key:  LXWCJIRMZANBLQ-SFHVURJKSA-N

Molfile:  

     RDKit          2D

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  2  1  1  1
  2  3  1  0
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  4  5  2  0
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  9 10  1  0
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  8 13  2  0
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 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
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 24 25  2  0
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 27 28  1  0
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 31 29  1  0
 26 32  2  0
 32 33  1  0
 33 34  2  0
 34 24  1  0
 34 35  1  0
 35 21  1  0
 19 36  1  0
 36 37  2  0
 37 16  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3984243

   ---

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: 518.68

Molecular Weight (Monoisotopic): 518.2352

AlogP: 5.25

#Rotatable Bonds: 9

Polar Surface Area: 83.56

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 8.20

CX Basic pKa: 7.59

CX LogP: 3.80

CX LogD: 3.65

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.40

Np Likeness Score: -1.72

References

1.  (2016)  Tetrahydroisoquinoline derivatives, pharmaceutical compositions and uses thereof, 

Source

Source(1):

• BindingDB Database