ID: ALA5177279

Chembl Id: CHEMBL5177279

PubChem CID: 168276591

Max Phase: Preclinical

Molecular Formula: C79H99Cl2N11O24S2

Molecular Weight: 1721.75

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)NCCCCCNC(=O)CCCCC4CCSS4)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/C79H99Cl2N11O24S2/c1-34(2)23-46(84-5)71(104)91-62-64(99)37-14-17-50(44(80)25-37)112-52-27-39-28-53(68(52)116-78-69(67(102)66(101)54(33-93)114-78)115-57-32-79(4,83)70(103)35(3)111-57)113-51-18-15-38(26-45(51)81)65(100)63-77(110)90-61(73(106)86-21-10-6-9-20-85-56(98)12-8-7-11-41-19-22-117-118-41)43-29-40(94)30-49(96)58(43)42-24-36(13-16-48(42)95)59(74(107)92-63)89-75(108)60(39)88-72(105)47(31-55(82)97)87-76(62)109/h13-18,24-30,34-35,41,46-47,54,57,59-67,69-70,78,84,93-96,99-103H,6-12,19-23,31-33,83H2,1-5H3,(H2,82,97)(H,85,98)(H,86,106)(H,87,109)(H,88,105)(H,89,108)(H,90,110)(H,91,104)(H,92,107)/t35-,41?,46+,47-,54+,57-,59+,60+,61-,62+,63-,64+,65+,66+,67-,69+,70+,78-,79-/m0/s1

Standard InChI Key:  PCJWJIWMYIMVGJ-ZTSBNWFDSA-N

Alternative Forms

1. Parent:

   

   ALA5177279

   ---

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: 1721.75

Molecular Weight (Monoisotopic): 1719.5683

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