ID: ALA4587076

Max Phase: Preclinical

Molecular Formula: C40H61N15O7

Molecular Weight: 864.03

Molecule Type: Unknown

Representations

Canonical SMILES:  N=C(N)NCCCC(NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CNC(=O)CN)c1ccc2ccccc2c1)C(N)=O

Standard InChI:  InChI=1S/C40H61N15O7/c41-15-5-3-10-29(36(59)52-28(35(44)58)12-7-17-48-40(45)46)53-37(60)30(11-4-6-16-42)54-39(62)34(26-14-13-24-8-1-2-9-25(24)18-26)55-38(61)31(19-27-21-47-23-50-27)51-33(57)22-49-32(56)20-43/h1-2,8-9,13-14,18,21,23,28-31,34H,3-7,10-12,15-17,19-20,22,41-43H2,(H2,44,58)(H,47,50)(H,49,56)(H,51,57)(H,52,59)(H,53,60)(H,54,62)(H,55,61)(H4,45,46,48)/t28?,29-,30-,31-,34-/m0/s1

Standard InChI Key:  HBYGNPLLBYLDKB-VYCSYZTNSA-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: 864.03

Molecular Weight (Monoisotopic): 863.4878

AlogP: -3.02

#Rotatable Bonds: 28

Polar Surface Area: 386.33

Molecular Species: BASE

HBA: 12

HBD: 14

#RO5 Violations: 3

HBA (Lipinski): 22

HBD (Lipinski): 19

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.88

CX Basic pKa: 11.53

CX LogP: -5.44

CX LogD: -13.23

Aromatic Rings: 3

Heavy Atoms: 62

QED Weighted: 0.02

Np Likeness Score: -0.16

References

1. da Silva-Júnior EF, de Araújo-Júnior JX..  (2019)  Peptide derivatives as inhibitors of NS2B-NS3 protease from Dengue, West Nile, and Zika flaviviruses.,  27  (18): [PMID:31351847] [10.1016/j.bmc.2019.07.038]

Source

Source(1):

• Scientific Literature