ID: ALA1631337

Max Phase: Preclinical

Molecular Formula: C367H606N172O113P24

Molecular Weight: 9979.35

Molecule Type: Oligonucleotide

Representations

Canonical SMILES:  Cc1cn([C@H]2CN(P(=O)(OC[C@@H]3CN(P(=O)(OC[C@@H]4CN(P(=O)(OC[C@@H]5CN(P(=O)(OC[C@@H]6CNC[C@H](n7cnc8c(N)ncnc87)O6)N(C)C)C[C@H](n6cnc7c(N)ncnc76)O5)N(C)C)C[C@H](n5cc(C)c(=O)[nH]c5=O)O4)N(C)C)C[C@H](n4cc(C)c(=O)[nH]c4=O)O3)N(C)C)C[C@@H](COP(=O)(N(C)C)N3C[C@@H](COP(=O)(N(C)C)N4C[C@@H](COP(=O)(N(C)C)N5C[C@@H](COP(=O)(N(C)C)N6C[C@@H](COP(=O)(N(C)C)N7C[C@@H](COP(=O)(N(C)C)N8C[C@@H](COP(=O)(N(C)C)N9C[C@@H](COP(=O)(N(C)C)N%10C[C@@H](COP(=O)(N(C)C)N%11C[C@@H](COP(=O)(N(C)C)N%12C[C@@H](COP(=O)(N(C)C)N%13C[C@@H](COP(=O)(N(C)C)N%14C[C@@H](COP(=O)(N(C)C)N%15C[C@@H](COP(=O)(N(C)C)N%16C[C@@H](COP(=O)(N(C)C)N%17C[C@@H](COP(=O)(N(C)C)N%18C[C@@H](COP(=O)(N(C)C)N%19C[C@@H](COP(=O)(N(C)C)N%20C[C@@H](COP(=O)(N(C)C)N%21C[C@@H](COP(=O)(N(C)C)N%22CCN(C(=O)CCNC(=O)CCCCCNC(=O)[C@H](CCCNC(=N)N)NC(=O)CCCCCNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CCCCCNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CCCCCNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CCCCCNC(=O)[C@@H](N)CCCNC(=N)N)CC%22)O[C@@H](n%22cnc%23c(=O)[nH]c(N)nc%23%22)C%21)O[C@@H](n%21cnc%22c(=O)[nH]c(N)nc%22%21)C%20)O[C@@H](n%20cc(C)c(=O)[nH]c%20=O)C%19)O[C@@H](n%19cnc%20c(N)ncnc%20%19)C%18)O[C@@H](n%18ccc(N)nc%18=O)C%17)O[C@@H](n%17cnc%18c(N)ncnc%18%17)C%16)O[C@@H](n%16cnc%17c(N)ncnc%17%16)C%15)O[C@@H](n%15ccc(N)nc%15=O)C%14)O[C@@H](n%14ccc(N)nc%14=O)C%13)O[C@@H](n%13ccc(N)nc%13=O)C%12)O[C@@H](n%12ccc(N)nc%12=O)C%11)O[C@@H](n%11cc(C)c(=O)[nH]c%11=O)C%10)O[C@@H](n%10cnc%11c(=O)[nH]c(N)nc%11%10)C9)O[C@@H](n9cc(C)c(=O)[nH]c9=O)C8)O[C@@H](n8cnc9c(=O)[nH]c(N)nc98)C7)O[C@@H](n7ccc(N)nc7=O)C6)O[C@@H](n6cc(C)c(=O)[nH]c6=O)C5)O[C@@H](n5cnc6c(=O)[nH]c(N)nc65)C4)O[C@@H](n4cc(C)c(=O)[nH]c4=O)C3)O2)c(=O)[nH]c1=O

Standard InChI:  

Standard InChI Key:  ZIRRISFRLSIOIN-APKPENGBSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Oligonucleotide

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 9979.35

Molecular Weight (Monoisotopic): 9974.0663

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. Stone JK, Rijnbrand R, Stein DA, Ma Y, Yang Y, Iversen PL, Andino R..  (2008)  A morpholino oligomer targeting highly conserved internal ribosome entry site sequence is able to inhibit multiple species of picornavirus.,  52  (6): [PMID:18347107] [10.1128/aac.00011-08]

Source

Source(1):

• Scientific Literature