ID: ALA5179273

Max Phase: Preclinical

Molecular Formula: C90H159N39O25

Molecular Weight: 2187.51

Representations

Canonical SMILES:  N=C(N)NCCC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CCC(=O)NCCCOCCOCCOCCCNC(=O)CCC(=O)OC[C@H]1O[C@@H](c2n[nH]nc2C(N)=O)[C@H](O)[C@@H]1O)C(N)=O

Standard InChI:  InChI=1S/C90H159N39O25/c91-31-3-1-13-54(120-77(142)53(16-6-34-111-86(98)99)117-67(135)48-116-76(141)61(47-50-21-23-51(130)24-22-50)118-66(134)28-27-64(132)108-39-11-41-150-43-45-152-46-44-151-42-12-40-109-65(133)29-30-68(136)153-49-62-71(137)72(138)73(154-62)69-70(75(95)140)128-129-127-69)79(144)121-55(14-2-4-32-92)80(145)123-57(18-8-36-113-88(102)103)81(146)124-59(20-10-38-115-90(106)107)83(148)126-60(25-26-63(93)131)84(149)125-58(19-9-37-114-89(104)105)82(147)122-56(17-7-35-112-87(100)101)78(143)119-52(74(94)139)15-5-33-110-85(96)97/h21-24,52-62,71-73,130,137-138H,1-20,25-49,91-92H2,(H2,93,131)(H2,94,139)(H2,95,140)(H,108,132)(H,109,133)(H,116,141)(H,117,135)(H,118,134)(H,119,143)(H,120,142)(H,121,144)(H,122,147)(H,123,145)(H,124,146)(H,125,149)(H,126,148)(H4,96,97,110)(H4,98,99,111)(H4,100,101,112)(H4,102,103,113)(H4,104,105,114)(H4,106,107,115)(H,127,128,129)/t52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62+,71+,72+,73-/m0/s1

Standard InChI Key:  JOKGFLMKHNXISH-GQNVODNQSA-N

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

Properties

Molecular Weight: 2187.51

Molecular Weight (Monoisotopic): 2186.2369

AlogP:

#Rotatable Bonds:

Polar Surface Area:

Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

References

1. Gonzalez S, Brzuska G, Ouarti A, Gallier F, Solarte C, Ferry A, Uziel J, Krol E, Lubin-Germain N..  (2022)  Anti-HCV and Zika activities of ribavirin C-nucleosides analogues.,  68  [PMID:35661850] [10.1016/j.bmc.2022.116858]

Source

Source(1):

• Scientific Literature