ID: ALA5276361

Max Phase: Preclinical

Molecular Formula: C80H86ClN9O24

Molecular Weight: 1593.06

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)O)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(cc2/C=C/c2ccc(-c3ccccc3)cc2)[C@H]1O

Standard InChI:  InChI=1S/C80H86ClN9O24/c1-34(2)23-48(84-5)72(101)89-63-65(96)41-18-21-52(39(24-41)16-13-36-11-14-38(15-12-36)37-9-7-6-8-10-37)110-54-27-43-28-55(69(54)114-79-70(68(99)67(98)56(33-91)112-79)113-58-32-80(4,83)71(100)35(3)109-58)111-53-22-19-42(26-47(53)81)66(97)64-77(106)88-62(78(107)108)46-29-44(92)30-51(94)59(46)45-25-40(17-20-50(45)93)60(74(103)90-64)87-75(104)61(43)86-73(102)49(31-57(82)95)85-76(63)105/h6-22,24-30,34-35,48-49,56,58,60-68,70-71,79,84,91-94,96-100H,23,31-33,83H2,1-5H3,(H2,82,95)(H,85,105)(H,86,102)(H,87,104)(H,88,106)(H,89,101)(H,90,103)(H,107,108)/b16-13+/t35-,48+,49-,56+,58-,60+,61+,62-,63+,64-,65+,66+,67+,68-,70+,71+,79-,80-/m0/s1

Standard InChI Key:  QCBPNUNLJFWMKI-ICWHDDOHSA-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: 1593.06

Molecular Weight (Monoisotopic): 1591.5474

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