ID: ALA5204852

Max Phase: Preclinical

Molecular Formula: C93H144N30O35

Molecular Weight: 2242.35

Representations

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CO)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(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(N)=O)[C@@H](C)O

Standard InChI:  InChI=1S/C93H144N30O35/c1-7-44(4)71(91(152)116-57(34-65(96)130)84(145)109-51(15-10-20-104-93(99)100)81(142)120-72(46(6)127)92(153)107-45(5)80(141)110-52(29-43(2)3)82(143)113-56(33-64(95)129)86(147)118-61(40-126)90(151)114-55(32-63(94)128)85(146)115-58(35-69(134)135)87(148)117-59(38-124)78(97)139)119-88(149)54(31-48-37-101-42-106-48)112-83(144)53(30-47-36-105-50-14-9-8-13-49(47)50)111-89(150)60(39-125)108-68(133)17-16-66(131)102-21-11-23-154-25-27-156-28-26-155-24-12-22-103-67(132)18-19-70(136)157-41-62-75(137)76(138)77(158-62)73-74(79(98)140)122-123-121-73/h8-9,13-14,36-37,42-46,51-62,71-72,75-77,105,124-127,137-138H,7,10-12,15-35,38-41H2,1-6H3,(H2,94,128)(H2,95,129)(H2,96,130)(H2,97,139)(H2,98,140)(H,101,106)(H,102,131)(H,103,132)(H,107,153)(H,108,133)(H,109,145)(H,110,141)(H,111,150)(H,112,144)(H,113,143)(H,114,151)(H,115,146)(H,116,152)(H,117,148)(H,118,147)(H,119,149)(H,120,142)(H,134,135)(H4,99,100,104)(H,121,122,123)/t44-,45-,46+,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62+,71-,72-,75+,76+,77-/m0/s1

Standard InChI Key:  DMKNQQHBZSWSNN-VLOIVFQTSA-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: 2242.35

Molecular Weight (Monoisotopic): 2241.0410

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