1-((3S,6S,19S)-3,6-bis(4-aminobutyl)-2,5,8,12,15,18-hexaoxo-1,4,7,11,14,17-hexaazacyclotricosan-19-yl)guanidine

ID: ALA5267698

Max Phase: Preclinical

Molecular Formula: C26H49N11O6

Molecular Weight: 611.75

Names and Identifiers

Canonical SMILES:  N=C(N)N[C@H]1CCCCNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)CCNC(=O)CNC(=O)CNC1=O

Standard InChI:  InChI=1S/C26H49N11O6/c27-11-4-1-7-17-23(41)32-13-6-3-9-18(37-26(29)30)24(42)34-16-22(40)33-15-21(39)31-14-10-20(38)35-19(25(43)36-17)8-2-5-12-28/h17-19H,1-16,27-28H2,(H,31,39)(H,32,41)(H,33,40)(H,34,42)(H,35,38)(H,36,43)(H4,29,30,37)/t17-,18-,19-/m0/s1

Standard InChI Key:  XSPDUESCUCXBJJ-FHWLQOOXSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5267698

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 611.75

Molecular Weight (Monoisotopic): 611.3867

AlogP: -3.90

#Rotatable Bonds: 9

Polar Surface Area: 288.54

Molecular Species: BASE

HBA: 9

HBD: 11

#RO5 Violations: 2

HBA (Lipinski): 17

HBD (Lipinski): 14

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.98

CX Basic pKa: 11.11

CX LogP: -5.80

CX LogD: -13.02

Aromatic Rings: ┄

Heavy Atoms: 43

QED Weighted: 0.07

Np Likeness Score: 0.70

References

1. Voss S, Nitsche C..  (2021)  Targeting the protease of West Nile virus.,  12  (8.0): [PMID:34458734] [10.1039/D1MD00080B]

Source

Source(1):

• Scientific Literature