Dalbavancin

ID: ALA4778239

PubChem CID: 162644508

Max Phase: Preclinical

Molecular Formula: C88H100Cl2N10O27

Molecular Weight: 1800.72

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN[C@H]1C(=O)N[C@@H]2Cc3ccc(cc3)Oc3cc4cc(c3O[C@H]3O[C@H](C(=O)O)[C@H](O)[C@H](O)[C@@H]3NC(=O)CCCCCCCCC(C)C)Oc3ccc(cc3Cl)[C@@H](O)[C@@H]3NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@@H](NC2=O)c2cc(cc(O)c2Cl)Oc2cccc1c2)c1ccc(O)c(c1)-c1c(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(O)cc1[C@@H](C(=O)NCCCN(C)C)NC3=O

Standard InChI:  InChI=1S/C88H100Cl2N10O27/c1-39(2)14-10-8-6-7-9-11-17-61(105)94-70-73(108)75(110)78(86(119)120)127-87(70)126-77-58-32-44-33-59(77)123-56-25-21-43(31-52(56)89)71(106)69-85(118)98-67(80(113)92-26-13-27-100(4)5)50-34-45(102)35-57(124-88-76(111)74(109)72(107)60(38-101)125-88)62(50)49-30-42(20-24-54(49)103)65(82(115)99-69)95-83(116)66(44)96-84(117)68-51-36-48(37-55(104)63(51)90)121-47-16-12-15-41(29-47)64(91-3)81(114)93-53(79(112)97-68)28-40-18-22-46(122-58)23-19-40/h12,15-16,18-25,29-37,39,53,60,64-76,78,87-88,91,101-104,106-111H,6-11,13-14,17,26-28,38H2,1-5H3,(H,92,113)(H,93,114)(H,94,105)(H,95,116)(H,96,117)(H,97,112)(H,98,118)(H,99,115)(H,119,120)/t53-,60-,64-,65-,66-,67+,68+,69+,70+,71-,72-,73-,74+,75-,76-,78+,87+,88+/m1/s1

Standard InChI Key:  MTUBVBIPDJNUAP-LLBNCCGJSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4778239

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 1800.72

Molecular Weight (Monoisotopic): 1798.6136

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. Ito S,Senoo A,Nagatoishi S,Ohue M,Yamamoto M,Tsumoto K,Wakui N.  (2020)  Structural Basis for the Binding Mechanism of Human Serum Albumin Complexed with Cyclic Peptide Dalbavancin.,  63  (22.0): [PMID:33183011] [10.1021/acs.jmedchem.0c01578]

Source

Source(1):

• Scientific Literature