N2-((4-[4-mercapto)butoxy]-phenyl)-acetyl)-L-lysyl-N-trans-(4-aminomethyl)-cyclohexyl-guanidine-L-lysine

ID: ALA5094815

PubChem CID: 166635874

Max Phase: Preclinical

Molecular Formula: C32H56N8O4S

Molecular Weight: 648.92

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  N=C(N)N[C@H]1CC[C@H](CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)Cc2ccc(OCCCCS)cc2)CC1

Standard InChI:  InChI=1S/C32H56N8O4S/c33-17-3-1-7-27(30(42)37-22-24-9-13-25(14-10-24)38-32(35)36)40-31(43)28(8-2-4-18-34)39-29(41)21-23-11-15-26(16-12-23)44-19-5-6-20-45/h11-12,15-16,24-25,27-28,45H,1-10,13-14,17-22,33-34H2,(H,37,42)(H,39,41)(H,40,43)(H4,35,36,38)/t24-,25-,27-,28-/m0/s1

Standard InChI Key:  KFYUSIMGVHJRFW-XEZODYMFSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5094815

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 648.92

Molecular Weight (Monoisotopic): 648.4145

AlogP: 1.70

#Rotatable Bonds: 22

Polar Surface Area: 210.47

Molecular Species: BASE

HBA: 8

HBD: 9

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 11

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 10.19

CX Basic pKa: 11.98

CX LogP: 1.37

CX LogD: -6.22

Aromatic Rings: 1

Heavy Atoms: 45

QED Weighted: 0.04

Np Likeness Score: -0.23

References

1. Schroeder B, Demirel P, Fischer C, Masri E, Kallis S, Redl L, Rudolf T, Bergemann S, Arkona C, Nitsche C, Bartenschlager R, Rademann J..  (2021)  Nanoparticular Inhibitors of Flavivirus Proteases from Zika, West Nile and Dengue Virus Are Cell-Permeable Antivirals.,  12  (12.0): [PMID:34917260] [10.1021/acsmedchemlett.1c00515]

Source

Source(1):

• Scientific Literature