US9096541, 2611

ID: ALA3704773

PubChem CID: 118797806

Max Phase: Preclinical

Molecular Formula: C38H46N4O7S

Molecular Weight: 702.87

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cccc(C(NCC(O)C(Cc2ccccc2)NC(=O)c2cc(C(=O)NC(C)c3ccccc3)cc(N(C)S(C)(=O)=O)c2)C(C)O)c1

Standard InChI:  InChI=1S/C38H46N4O7S/c1-25(28-15-10-7-11-16-28)40-37(45)30-20-31(22-32(21-30)42(3)50(5,47)48)38(46)41-34(19-27-13-8-6-9-14-27)35(44)24-39-36(26(2)43)29-17-12-18-33(23-29)49-4/h6-18,20-23,25-26,34-36,39,43-44H,19,24H2,1-5H3,(H,40,45)(H,41,46)

Standard InChI Key:  ZVIRRZKUIQYJIP-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3704773

   ---

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: 702.87

Molecular Weight (Monoisotopic): 702.3087

AlogP: 4.00

#Rotatable Bonds: 16

Polar Surface Area: 157.30

Molecular Species: NEUTRAL

HBA: 8

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.77

CX Basic pKa: 8.38

CX LogP: 3.29

CX LogD: 2.27

Aromatic Rings: 4

Heavy Atoms: 50

QED Weighted: 0.12

Np Likeness Score: -0.57

References

1.  (2015)  Inhibition of memapsin 1 cleavage in the treatment of diabetes, 

Source

Source(1):

• BindingDB Database