ID: ALA5202608

Chembl Id: CHEMBL5202608

PubChem CID: 168293050

Max Phase: Preclinical

Molecular Formula: C73H89Cl2N11O24S3

Molecular Weight: 1671.68

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)CCS)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/C73H89Cl2N11O24S3/c1-29(2)18-40(78-5)65(98)85-56-58(93)32-7-10-44(38(74)20-32)106-46-22-34-23-47(62(46)110-72-63(61(96)60(95)48(28-87)108-72)109-51-27-73(4,77)64(97)30(3)105-51)107-45-11-8-33(21-39(45)75)59(94)57-71(104)84-55(67(100)80-14-17-113-112-16-13-79-50(92)12-15-111)37-24-35(88)25-43(90)52(37)36-19-31(6-9-42(36)89)53(68(101)86-57)83-69(102)54(34)82-66(99)41(26-49(76)91)81-70(56)103/h6-11,19-25,29-30,40-41,48,51,53-61,63-64,72,78,87-90,93-97,111H,12-18,26-28,77H2,1-5H3,(H2,76,91)(H,79,92)(H,80,100)(H,81,103)(H,82,99)(H,83,102)(H,84,104)(H,85,98)(H,86,101)/t30-,40+,41-,48+,51-,53+,54+,55-,56+,57-,58+,59+,60+,61-,63+,64+,72-,73-/m0/s1

Standard InChI Key:  SPULXAXXGHVZGY-GOBHTMIXSA-N

Alternative Forms

1. Parent:

   

   ALA5202608

   ---

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: 1671.68

Molecular Weight (Monoisotopic): 1669.4621

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