ID: ALA5094815

Max Phase: Preclinical

Molecular Formula: C32H56N8O4S

Molecular Weight: 648.92

Molecule Type: Unknown

Representations

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

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

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