ID: ALA2058653

Max Phase: Preclinical

Molecular Formula: C76H81Cl2N9O24

Molecular Weight: 1575.43

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)C[C@@H](N)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)O)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)(NCc3ccc4ccccc4c3)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O

Standard InChI:  InChI=1S/C76H81Cl2N9O24/c1-30(2)17-44(79)68(98)86-59-61(93)36-12-15-48(42(77)20-36)107-50-22-38-23-51(65(50)111-75-66(64(96)63(95)52(29-88)109-75)110-54-27-76(4,67(97)31(3)106-54)81-28-32-9-10-33-7-5-6-8-34(33)18-32)108-49-16-13-37(21-43(49)78)62(94)60-73(103)85-58(74(104)105)41-24-39(89)25-47(91)55(41)40-19-35(11-14-46(40)90)56(70(100)87-60)84-71(101)57(38)83-69(99)45(26-53(80)92)82-72(59)102/h5-16,18-25,30-31,44-45,52,54,56-64,66-67,75,81,88-91,93-97H,17,26-29,79H2,1-4H3,(H2,80,92)(H,82,102)(H,83,99)(H,84,101)(H,85,103)(H,86,98)(H,87,100)(H,104,105)/t31-,44+,45-,52+,54-,56+,57+,58-,59+,60-,61+,62+,63+,64-,66+,67+,75-,76-/m0/s1

Standard InChI Key:  GWPDPENPMJRWBO-HTWMKDBCSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 1575.43

Molecular Weight (Monoisotopic): 1573.4771

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. Zhang SJ, Yang Q, Xu L, Chang J, Sun X..  (2012)  Synthesis and antibacterial activity against Clostridium difficile of novel demethylvancomycin derivatives.,  22  (15): [PMID:22765891] [10.1016/j.bmcl.2012.06.039]

Source

Source(1):

• Scientific Literature