ID: ALA2058655

Max Phase: Preclinical

Molecular Formula: C72H87Cl2N9O24

Molecular Weight: 1533.43

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCCCN[C@@]1(C)C[C@H](O[C@H]2[C@H](Oc3c4cc5cc3Oc3ccc(cc3Cl)[C@@H](O)[C@@H](NC(=O)[C@H](N)CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]5C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c5cc(O)cc(O)c5-c5cc3ccc5O)[C@H](O)c3ccc(c(Cl)c3)O4)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@@H](C)[C@H]1O

Standard InChI:  InChI=1S/C72H87Cl2N9O24/c1-6-7-8-9-10-17-77-72(5)27-50(102-30(4)63(72)93)106-62-60(92)59(91)48(28-84)105-71(62)107-61-46-22-34-23-47(61)104-45-16-13-33(21-39(45)74)58(90)56-69(99)81-54(70(100)101)37-24-35(85)25-43(87)51(37)36-19-31(11-14-42(36)86)52(66(96)83-56)80-67(97)53(34)79-65(95)41(26-49(76)88)78-68(98)55(82-64(94)40(75)18-29(2)3)57(89)32-12-15-44(103-46)38(73)20-32/h11-16,19-25,29-30,40-41,48,50,52-60,62-63,71,77,84-87,89-93H,6-10,17-18,26-28,75H2,1-5H3,(H2,76,88)(H,78,98)(H,79,95)(H,80,97)(H,81,99)(H,82,94)(H,83,96)(H,100,101)/t30-,40+,41-,48+,50-,52+,53+,54-,55+,56-,57+,58+,59+,60-,62+,63+,71-,72-/m0/s1

Standard InChI Key:  FPACUKMWPPRPKV-DQHTVLEQSA-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: 1533.43

Molecular Weight (Monoisotopic): 1531.5241

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