US9096541, 3511

ID: ALA3704774

PubChem CID: 118797807

Max Phase: Preclinical

Molecular Formula: C34H48N6O5S

Molecular Weight: 652.86

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCC(O)N(NC[C@H](Cc1ccccc1)NC(=O)c1cc2c3c(c1)c(CC)cn3CC1(CC1)S(=O)(=O)N2C)C(=O)NCC(C)C

Standard InChI:  InChI=1S/C34H48N6O5S/c1-6-11-30(41)40(33(43)35-19-23(3)4)36-20-27(16-24-12-9-8-10-13-24)37-32(42)26-17-28-25(7-2)21-39-22-34(14-15-34)46(44,45)38(5)29(18-26)31(28)39/h8-10,12-13,17-18,21,23,27,30,36,41H,6-7,11,14-16,19-20,22H2,1-5H3,(H,35,43)(H,37,42)/t27-,30?/m0/s1

Standard InChI Key:  XOVSNCAGHXXSAO-CEBUJLNPSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3704774

   ---

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: 652.86

Molecular Weight (Monoisotopic): 652.3407

AlogP: 4.15

#Rotatable Bonds: 13

Polar Surface Area: 136.01

Molecular Species: NEUTRAL

HBA: 7

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.15

CX Basic pKa: 4.25

CX LogP: 4.49

CX LogD: 4.49

Aromatic Rings: 3

Heavy Atoms: 46

QED Weighted: 0.16

Np Likeness Score: -0.37

References

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

Source

Source(1):

• BindingDB Database