ID: ALA5190926

Chembl Id: CHEMBL5190926

PubChem CID: 168286884

Max Phase: Preclinical

Molecular Formula: C73H92Cl2N11O23S2+

Molecular Weight: 1626.63

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)NCCSSCC[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/C73H91Cl2N11O23S2/c1-30(2)19-41(78-5)65(97)84-56-58(92)33-10-13-45(39(74)21-33)105-47-23-35-24-48(62(47)109-72-63(61(95)60(94)49(29-87)107-72)108-51-28-73(4,77)64(96)31(3)104-51)106-46-14-11-34(22-40(46)75)59(93)57-71(103)83-55(67(99)79-15-17-110-111-18-16-86(6,7)8)38-25-36(88)26-44(90)52(38)37-20-32(9-12-43(37)89)53(68(100)85-57)82-69(101)54(35)81-66(98)42(27-50(76)91)80-70(56)102/h9-14,20-26,30-31,41-42,49,51,53-61,63-64,72,78,87,92-96H,15-19,27-29,77H2,1-8H3,(H11-,76,79,80,81,82,83,84,85,88,89,90,91,97,98,99,100,101,102,103)/p+1/t31-,41+,42-,49+,51-,53+,54+,55-,56+,57-,58+,59+,60+,61-,63+,64+,72-,73-/m0/s1

Standard InChI Key:  BWLYNERLGDYYHN-GCFRIVCBSA-O

Alternative Forms

1. Parent:

   

   ALA5190926

   ---

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: 1626.63

Molecular Weight (Monoisotopic): 1624.5181

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