5-{4,6-di[3-di(2-carbamoylethyl)sulfamoylanilino]-1,3,5-triazin-2-ylamino}-2-(4-{4,6-di[3-di(2-carbamoylethyl)sulfamoylanilino]-1,3,5-triazin-2-ylamino}-2-sulfonatophenethyl)-1-benzenesulfonate

ID: ALA1160590

PubChem CID: 16146307

Max Phase: Preclinical

Molecular Formula: C68H82N24O22S6

Molecular Weight: 1779.95

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  NC(=O)CCN(CCC(N)=O)S(=O)(=O)c1cccc(Nc2nc(Nc3cccc(S(=O)(=O)N(CCC(N)=O)CCC(N)=O)c3)nc(Nc3ccc(CCc4ccc(Nc5nc(Nc6cccc(S(=O)(=O)N(CCC(N)=O)CCC(N)=O)c6)nc(Nc6cccc(S(=O)(=O)N(CCC(N)=O)CCC(N)=O)c6)n5)cc4S(=O)(=O)O)c(S(=O)(=O)O)c3)n2)c1

Standard InChI:  InChI=1S/C68H82N24O22S6/c69-55(93)19-27-89(28-20-56(70)94)115(101,102)49-9-1-5-43(35-49)77-63-83-64(78-44-6-2-10-50(36-44)116(103,104)90(29-21-57(71)95)30-22-58(72)96)86-67(85-63)81-47-17-15-41(53(39-47)119(109,110)111)13-14-42-16-18-48(40-54(42)120(112,113)114)82-68-87-65(79-45-7-3-11-51(37-45)117(105,106)91(31-23-59(73)97)32-24-60(74)98)84-66(88-68)80-46-8-4-12-52(38-46)118(107,108)92(33-25-61(75)99)34-26-62(76)100/h1-12,15-18,35-40H,13-14,19-34H2,(H2,69,93)(H2,70,94)(H2,71,95)(H2,72,96)(H2,73,97)(H2,74,98)(H2,75,99)(H2,76,100)(H,109,110,111)(H,112,113,114)(H3,77,78,81,83,85,86)(H3,79,80,82,84,87,88)

Standard InChI Key:  LFIYZYADDNYNFY-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA1160590

   5-[[4,6-Bis[3-[bis(3-amino-3-oxopropyl)sulfamoyl]anilino]-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4,6-bis[3-[bis(3-amino-3-oxopropyl)sulfamoyl]anilino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethyl]benzenesulfonic acid

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 1779.95

Molecular Weight (Monoisotopic): 1778.4360

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. Ding WD, Mitsner B, Krishnamurthy G, Aulabaugh A, Hess CD, Zaccardi J, Cutler M, Feld B, Gazumyan A, Raifeld Y, Nikitenko A, Lang SA, Gluzman Y, O'Hara B, Ellestad GA..  (1998)  Novel and specific respiratory syncytial virus inhibitors that target virus fusion.,  41  (15): [PMID:9667956] [10.1021/jm980239e]

Source

Source(1):

• Scientific Literature