US9006242, 1

ID: ALA3672840

Max Phase: Preclinical

Molecular Formula: C35H48N4O4

Molecular Weight: 588.79

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCN(c1cc(-c2ccc(OCCOC)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)[C@H]1CC[C@H](N(C)C)CC1

Standard InChI:  InChI=1S/C35H48N4O4/c1-8-39(29-13-11-28(12-14-29)38(5)6)33-21-27(26-9-15-30(16-10-26)43-18-17-42-7)20-31(25(33)4)34(40)36-22-32-23(2)19-24(3)37-35(32)41/h9-10,15-16,19-21,28-29H,8,11-14,17-18,22H2,1-7H3,(H,36,40)(H,37,41)/t28-,29-

Standard InChI Key:  YAYHRYAVXZWUIJ-OGESRWMOSA-N

Molfile:  

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 43 33  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3672840

   ---

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: 588.79

Molecular Weight (Monoisotopic): 588.3676

AlogP: 5.62

#Rotatable Bonds: 12

Polar Surface Area: 86.90

Molecular Species: BASE

HBA: 6

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.65

CX Basic pKa: 10.20

CX LogP: 4.54

CX LogD: 1.95

Aromatic Rings: 3

Heavy Atoms: 43

QED Weighted: 0.27

Np Likeness Score: -1.09

References

1.  (2015)  Substituted benzene compounds, 

Source

Source(1):

• BindingDB Database