US9096541, 711

ID: ALA3704771

PubChem CID: 118797804

Max Phase: Preclinical

Molecular Formula: C36H48IN5O7S

Molecular Weight: 821.78

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)CNC(=O)C(NCC(O)C(Cc1ccccc1)NC(=O)c1cc(C(=O)NC(C)c2ccc(I)cc2)cc(N(C)S(C)(=O)=O)c1)C(C)O

Standard InChI:  InChI=1S/C36H48IN5O7S/c1-22(2)20-39-36(47)33(24(4)43)38-21-32(44)31(16-25-10-8-7-9-11-25)41-35(46)28-17-27(18-30(19-28)42(5)50(6,48)49)34(45)40-23(3)26-12-14-29(37)15-13-26/h7-15,17-19,22-24,31-33,38,43-44H,16,20-21H2,1-6H3,(H,39,47)(H,40,45)(H,41,46)

Standard InChI Key:  ZJLZPMIAUGHSSO-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3704771

   ---

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: 821.78

Molecular Weight (Monoisotopic): 821.2319

AlogP: 2.99

#Rotatable Bonds: 17

Polar Surface Area: 177.17

Molecular Species: NEUTRAL

HBA: 8

HBD: 6

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 13.74

CX Basic pKa: 7.98

CX LogP: 2.94

CX LogD: 2.26

Aromatic Rings: 3

Heavy Atoms: 50

QED Weighted: 0.11

Np Likeness Score: -0.70

References

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

Source

Source(1):

• BindingDB Database