ID: ALA5176471

Chembl Id: CHEMBL5176471

PubChem CID: 168274116

Max Phase: Preclinical

Molecular Formula: C76H98Cl2N11O23S2+

Molecular Weight: 1668.71

Names and Identifiers

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

Standard InChI:  InChI=1S/C76H97Cl2N11O23S2/c1-33(2)22-44(81-5)68(100)87-59-61(95)36-13-16-48(42(77)24-36)108-50-26-38-27-51(65(50)112-75-66(64(98)63(97)52(32-90)110-75)111-54-31-76(4,80)67(99)34(3)107-54)109-49-17-14-37(25-43(49)78)62(96)60-74(106)86-58(70(102)82-18-21-114-113-20-11-9-10-19-89(6,7)8)41-28-39(91)29-47(93)55(41)40-23-35(12-15-46(40)92)56(71(103)88-60)85-72(104)57(38)84-69(101)45(30-53(79)94)83-73(59)105/h12-17,23-29,33-34,44-45,52,54,56-64,66-67,75,81,90,95-99H,9-11,18-22,30-32,80H2,1-8H3,(H11-,79,82,83,84,85,86,87,88,91,92,93,94,100,101,102,103,104,105,106)/p+1/t34-,44+,45-,52+,54-,56+,57+,58-,59+,60-,61+,62+,63+,64-,66+,67+,75-,76-/m0/s1

Standard InChI Key:  KYLJOJOCCUFASM-CCVNCDIHSA-O

Alternative Forms

1. Parent:

   

   ALA5176471

   ---

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

Calculated Properties

Molecular Weight: 1668.71

Molecular Weight (Monoisotopic): 1666.5650

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. Shchelik IS, Gademann K..  (2021)  Thiol- and Disulfide-Containing Vancomycin Derivatives Against Bacterial Resistance and Biofilm Formation.,  12  (12.0): [PMID:34917252] [10.1021/acsmedchemlett.1c00455]

Source

Source(1):

• Scientific Literature