ID: ALA5175334

Chembl Id: CHEMBL5175334

PubChem CID: 168277736

Max Phase: Preclinical

Molecular Formula: C74H92Cl2N10O23S

Molecular Weight: 1592.57

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)NCCCCCCCCS)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/C74H92Cl2N10O23S/c1-31(2)20-42(79-5)66(97)85-57-59(92)34-13-16-46(40(75)22-34)105-48-24-36-25-49(63(48)109-73-64(62(95)61(94)50(30-87)107-73)108-52-29-74(4,78)65(96)32(3)104-52)106-47-17-14-35(23-41(47)76)60(93)58-72(103)84-56(68(99)80-18-10-8-6-7-9-11-19-110)39-26-37(88)27-45(90)53(39)38-21-33(12-15-44(38)89)54(69(100)86-58)83-70(101)55(36)82-67(98)43(28-51(77)91)81-71(57)102/h12-17,21-27,31-32,42-43,50,52,54-62,64-65,73,79,87-90,92-96,110H,6-11,18-20,28-30,78H2,1-5H3,(H2,77,91)(H,80,99)(H,81,102)(H,82,98)(H,83,101)(H,84,103)(H,85,97)(H,86,100)/t32-,42+,43-,50+,52-,54+,55+,56-,57+,58-,59+,60+,61+,62-,64+,65+,73-,74-/m0/s1

Standard InChI Key:  VEXJKCSABCQBLL-XYXYUHPPSA-N

Alternative Forms

1. Parent:

   

   ALA5175334

   ---

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: 1592.57

Molecular Weight (Monoisotopic): 1590.5435

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