ID: ALA2058659

Max Phase: Preclinical

Molecular Formula: C74H91Cl2N9O24

Molecular Weight: 1561.49

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)(NCCC(C)CC(C)(C)C)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O

Standard InChI:  InChI=1S/C74H91Cl2N9O24/c1-29(2)17-41(77)65(96)84-56-58(91)33-10-13-45(39(75)19-33)105-47-21-35-22-48(62(47)109-72-63(61(94)60(93)49(28-86)107-72)108-51-27-74(8,64(95)31(4)104-51)79-16-15-30(3)26-73(5,6)7)106-46-14-11-34(20-40(46)76)59(92)57-70(101)83-55(71(102)103)38-23-36(87)24-44(89)52(38)37-18-32(9-12-43(37)88)53(67(98)85-57)82-68(99)54(35)81-66(97)42(25-50(78)90)80-69(56)100/h9-14,18-24,29-31,41-42,49,51,53-61,63-64,72,79,86-89,91-95H,15-17,25-28,77H2,1-8H3,(H2,78,90)(H,80,100)(H,81,97)(H,82,99)(H,83,101)(H,84,96)(H,85,98)(H,102,103)/t30?,31-,41+,42-,49+,51-,53+,54+,55-,56+,57-,58+,59+,60+,61-,63+,64+,72-,74-/m0/s1

Standard InChI Key:  JDFQLPHIWMVFHC-YWQJZCLOSA-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: 1561.49

Molecular Weight (Monoisotopic): 1559.5554

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