ID: ALA5196913

Chembl Id: CHEMBL5196913

PubChem CID: 168288093

Max Phase: Preclinical

Molecular Formula: C82H110Cl2N11O23S2+

Molecular Weight: 1752.88

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)NCCSSCCCCCCCCCCC[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/C82H109Cl2N11O23S2/c1-39(2)28-50(87-5)74(106)93-65-67(101)42-19-22-54(48(83)30-42)114-56-32-44-33-57(71(56)118-81-72(70(104)69(103)58(38-96)116-81)117-60-37-82(4,86)73(105)40(3)113-60)115-55-23-20-43(31-49(55)84)68(102)66-80(112)92-64(76(108)88-24-27-120-119-26-17-15-13-11-9-10-12-14-16-25-95(6,7)8)47-34-45(97)35-53(99)61(47)46-29-41(18-21-52(46)98)62(77(109)94-66)91-78(110)63(44)90-75(107)51(36-59(85)100)89-79(65)111/h18-23,29-35,39-40,50-51,58,60,62-70,72-73,81,87,96,101-105H,9-17,24-28,36-38,86H2,1-8H3,(H11-,85,88,89,90,91,92,93,94,97,98,99,100,106,107,108,109,110,111,112)/p+1/t40-,50+,51-,58+,60-,62+,63+,64-,65+,66-,67+,68+,69+,70-,72+,73+,81-,82-/m0/s1

Standard InChI Key:  SAKMXBFQXJPJMW-RGIFDBCZSA-O

Alternative Forms

1. Parent:

   

   ALA5196913

   ---

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: 1752.88

Molecular Weight (Monoisotopic): 1750.6589

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