US9243038, 20

ID: ALA4110918

PubChem CID: 124037319

Max Phase: Preclinical

Molecular Formula: C41H55N7O7

Molecular Weight: 757.93

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  NCCCC[C@@H]1NC(=O)/C=C/C(=O)NC(C(N)=O)CCCCNC(=O)[C@@H](Cc2ccc(C(=O)c3ccccc3)cc2)NC(=O)[C@H](CC2CCCCC2)NC1=O

Standard InChI:  InChI=1S/C41H55N7O7/c42-23-9-7-16-32-40(54)48-34(25-27-11-3-1-4-12-27)41(55)47-33(26-28-17-19-30(20-18-28)37(51)29-13-5-2-6-14-29)39(53)44-24-10-8-15-31(38(43)52)45-35(49)21-22-36(50)46-32/h2,5-6,13-14,17-22,27,31-34H,1,3-4,7-12,15-16,23-26,42H2,(H2,43,52)(H,44,53)(H,45,49)(H,46,50)(H,47,55)(H,48,54)/b22-21+/t31?,32-,33+,34-/m0/s1

Standard InChI Key:  BHZABWWULWHRIY-ACWJXPKNSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA4110918

   ---

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: 757.93

Molecular Weight (Monoisotopic): 757.4163

AlogP: 1.84

#Rotatable Bonds: 11

Polar Surface Area: 231.68

Molecular Species: BASE

HBA: 8

HBD: 7

#RO5 Violations: 2

HBA (Lipinski): 14

HBD (Lipinski): 9

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.99

CX Basic pKa: 10.20

CX LogP: 2.02

CX LogD: -0.58

Aromatic Rings: 2

Heavy Atoms: 55

QED Weighted: 0.13

Np Likeness Score: 0.50

References

1.  (2016)  Macrocyclic insulin-degrading enzyme (IDE) inhibitors and uses thereof, 

Source

Source(1):

• BindingDB Database