ID: ALA5170385

Chembl Id: CHEMBL5170385

PubChem CID: 168270726

Max Phase: Preclinical

Molecular Formula: C73H83Cl2N11O23S2

Molecular Weight: 1617.56

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)NCCSSc4ccccn4)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/C73H83Cl2N11O23S2/c1-29(2)18-40(78-5)65(97)85-56-58(92)32-10-13-44(38(74)20-32)105-46-22-34-23-47(62(46)109-72-63(61(95)60(94)48(28-87)107-72)108-51-27-73(4,77)64(96)30(3)104-51)106-45-14-11-33(21-39(45)75)59(93)57-71(103)84-55(67(99)80-16-17-110-111-50-8-6-7-15-79-50)37-24-35(88)25-43(90)52(37)36-19-31(9-12-42(36)89)53(68(100)86-57)83-69(101)54(34)82-66(98)41(26-49(76)91)81-70(56)102/h6-15,19-25,29-30,40-41,48,51,53-61,63-64,72,78,87-90,92-96H,16-18,26-28,77H2,1-5H3,(H2,76,91)(H,80,99)(H,81,102)(H,82,98)(H,83,101)(H,84,103)(H,85,97)(H,86,100)/t30-,40+,41-,48+,51-,53+,54+,55-,56+,57-,58+,59+,60+,61-,63+,64+,72-,73-/m0/s1

Standard InChI Key:  CNGSDFMWQLYCNJ-GOBHTMIXSA-N

Alternative Forms

1. Parent:

   

   ALA5170385

   ---

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: 1617.56

Molecular Weight (Monoisotopic): 1615.4482

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