ID: ALA5187388

Chembl Id: CHEMBL5187388

PubChem CID: 168279656

Max Phase: Preclinical

Molecular Formula: C74H92Cl2N10O23S2

Molecular Weight: 1624.64

Names and Identifiers

Canonical SMILES:  CCCCCCSSCCNC(=O)[C@H]1NC(=O)[C@H]2NC(=O)[C@H](NC(=O)[C@@H]3NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](NC(=O)[C@@H](CC(C)C)NC)[C@H](O)c4ccc(c(Cl)c4)Oc4cc3cc(c4O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@H]3C[C@](C)(N)[C@H](O)[C@H](C)O3)Oc3ccc(cc3Cl)[C@H]2O)c2ccc(O)c(c2)-c2c(O)cc(O)cc21

Standard InChI:  InChI=1S/C74H92Cl2N10O23S2/c1-7-8-9-10-18-110-111-19-17-80-68(99)56-39-26-37(88)27-45(90)53(39)38-21-33(11-14-44(38)89)54-69(100)86-58(72(103)84-56)60(93)35-13-16-47(41(76)23-35)106-49-25-36-24-48(63(49)109-73-64(62(95)61(94)50(30-87)107-73)108-52-29-74(5,78)65(96)32(4)104-52)105-46-15-12-34(22-40(46)75)59(92)57(85-66(97)42(79-6)20-31(2)3)71(102)81-43(28-51(77)91)67(98)82-55(36)70(101)83-54/h11-16,21-27,31-32,42-43,50,52,54-62,64-65,73,79,87-90,92-96H,7-10,17-20,28-30,78H2,1-6H3,(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:  GTACSQMKBFTCFQ-XYXYUHPPSA-N

Alternative Forms

1. Parent:

   

   ALA5187388

   ---

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: 1624.64

Molecular Weight (Monoisotopic): 1622.5155

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