ID: ALA5271400

Max Phase: Preclinical

Molecular Formula: C84H99Cl2N13O23

Molecular Weight: 1729.69

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)NCCCCCCN(Cc4ccccn4)Cc4ccccn4)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)(N)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O

Standard InChI:  InChI=1S/C84H99Cl2N13O23/c1-39(2)26-52(89-5)76(110)97-67-69(105)42-17-20-56(50(85)28-42)118-58-30-44-31-59(73(58)122-83-74(72(108)71(107)60(38-100)120-83)121-62-35-84(4,88)75(109)40(3)117-62)119-57-21-18-43(29-51(57)86)70(106)68-82(116)96-66(78(112)92-24-10-6-7-13-25-99(36-45-14-8-11-22-90-45)37-46-15-9-12-23-91-46)49-32-47(101)33-55(103)63(49)48-27-41(16-19-54(48)102)64(79(113)98-68)95-80(114)65(44)94-77(111)53(34-61(87)104)93-81(67)115/h8-9,11-12,14-23,27-33,39-40,52-53,60,62,64-72,74-75,83,89,100-103,105-109H,6-7,10,13,24-26,34-38,88H2,1-5H3,(H2,87,104)(H,92,112)(H,93,115)(H,94,111)(H,95,114)(H,96,116)(H,97,110)(H,98,113)/t40-,52+,53-,60+,62-,64+,65+,66-,67+,68-,69+,70+,71+,72-,74+,75+,83-,84-/m0/s1

Standard InChI Key:  IOTXFTMJWMBLHV-IZNAPKNGSA-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: 1729.69

Molecular Weight (Monoisotopic): 1727.6354

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