ID: ALA5274728

Max Phase: Preclinical

Molecular Formula: C85H99Cl3N11O23+

Molecular Weight: 1749.14

Representations

Canonical SMILES:  CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)NCCC[N+](C)(C)C)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(NCc3ccc(-c4ccc(Cl)cc4)cc3)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O

Standard InChI:  InChI=1S/C85H98Cl3N11O23/c1-38(2)26-53(90-5)77(110)97-68-70(105)44-17-22-57(51(87)28-44)118-59-30-46-31-60(74(59)122-84-75(73(108)72(107)61(37-100)120-84)121-63-35-85(4,76(109)39(3)117-63)92-36-40-10-12-41(13-11-40)42-14-19-47(86)20-15-42)119-58-23-18-45(29-52(58)88)71(106)69-83(116)96-67(79(112)91-24-9-25-99(6,7)8)50-32-48(101)33-56(103)64(50)49-27-43(16-21-55(49)102)65(80(113)98-69)95-81(114)66(46)94-78(111)54(34-62(89)104)93-82(68)115/h10-23,27-33,38-39,53-54,61,63,65-73,75-76,84,90,92,100,105-109H,9,24-26,34-37H2,1-8H3,(H11-,89,91,93,94,95,96,97,98,101,102,103,104,110,111,112,113,114,115,116)/p+1/t39-,53+,54-,61+,63-,65+,66+,67-,68+,69-,70+,71+,72+,73-,75+,76+,84-,85-/m0/s1

Standard InChI Key:  MMLLHVAJROJDGG-WBFBEMDCSA-O

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: 1749.14

Molecular Weight (Monoisotopic): 1746.5975

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. Dhanda G, Sarkar P, Samaddar S, Haldar J..  (2019)  Battle against Vancomycin-Resistant Bacteria: Recent Developments in Chemical Strategies.,  62  (7.0): [PMID:30404451] [10.1021/acs.jmedchem.8b01093]

Source

Source(1):

• Scientific Literature