ID: ALA5178655

Chembl Id: CHEMBL5178655

PubChem CID: 168273755

Max Phase: Preclinical

Molecular Formula: C92H103Cl2N11O24S3

Molecular Weight: 1914.00

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)NCCSSCCNC(=O)CCSC(c4ccccc4)(c4ccccc4)c4ccccc4)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/C92H103Cl2N11O24S3/c1-44(2)33-58(97-5)83(117)104-74-76(112)47-22-25-62(56(93)35-47)125-64-37-49-38-65(80(64)129-90-81(79(115)78(114)66(43-106)127-90)128-69-42-91(4,96)82(116)45(3)124-69)126-63-26-23-48(36-57(63)94)77(113)75-89(123)103-73(85(119)99-29-32-132-131-31-28-98-68(111)27-30-130-92(50-15-9-6-10-16-50,51-17-11-7-12-18-51)52-19-13-8-14-20-52)55-39-53(107)40-61(109)70(55)54-34-46(21-24-60(54)108)71(86(120)105-75)102-87(121)72(49)101-84(118)59(41-67(95)110)100-88(74)122/h6-26,34-40,44-45,58-59,66,69,71-79,81-82,90,97,106-109,112-116H,27-33,41-43,96H2,1-5H3,(H2,95,110)(H,98,111)(H,99,119)(H,100,122)(H,101,118)(H,102,121)(H,103,123)(H,104,117)(H,105,120)/t45-,58+,59-,66+,69-,71+,72+,73-,74+,75-,76+,77+,78+,79-,81+,82+,90-,91-/m0/s1

Standard InChI Key:  LSTYPXIVEDGHJF-UPVUBZTDSA-N

Alternative Forms

1. Parent:

   

   ALA5178655

   ---

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: 1914.00

Molecular Weight (Monoisotopic): 1911.5717

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