ID: ALA2047306

Max Phase: Preclinical

Molecular Formula: C41H68N8O22

Molecular Weight: 1025.03

Molecule Type: Small molecule

Representations

Canonical SMILES:  CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](O[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@@H](N)C(=O)O)C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)O)C(=O)O)[C@H]1NC(C)=O

Standard InChI:  InChI=1S/C41H68N8O22/c1-15(33(57)45-17(3)37(61)62)44-36(60)22(10-8-9-21(42)38(63)64)48-26(54)12-11-23(39(65)66)49-34(58)16(2)43-35(59)18(4)68-32-28(47-20(6)53)40(67-7)70-25(14-51)31(32)71-41-27(46-19(5)52)30(56)29(55)24(13-50)69-41/h15-18,21-25,27-32,40-41,50-51,55-56H,8-14,42H2,1-7H3,(H,43,59)(H,44,60)(H,45,57)(H,46,52)(H,47,53)(H,48,54)(H,49,58)(H,61,62)(H,63,64)(H,65,66)/t15-,16+,17-,18-,21-,22+,23-,24-,25-,27-,28-,29-,30-,31-,32-,40-,41+/m1/s1

Standard InChI Key:  IFXFZYAKJIKXNS-NRUWYRCESA-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: 1025.03

Molecular Weight (Monoisotopic): 1024.4448

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. Yamaguchi T, Blázquez B, Hesek D, Lee M, Llarrull LI, Boggess B, Oliver AG, Fisher JF, Mobashery S..  (2012)  Inhibitors for Bacterial Cell-Wall Recycling.,  3  (3): [PMID:22844551] [10.1021/ml2002746]

Source

Source(1):

• Scientific Literature