ID: ALA4282014

Max Phase: Preclinical

Molecular Formula: C41H66N12O19

Molecular Weight: 1031.04

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)/C=N/O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O)[C@@H](C)O

Standard InChI:  InChI=1S/C41H66N12O19/c1-5-17(2)28(51-36(66)24(14-56)50-35(65)23(13-55)47-27(59)11-45-72-41-32(62)31(61)30(60)26(15-57)71-41)38(68)52-29(19(4)58)39(69)48-21(9-20-10-43-16-44-20)34(64)46-18(3)40(70)53-8-6-7-25(53)37(67)49-22(12-54)33(42)63/h10-11,16-19,21-26,28-32,41,54-58,60-62H,5-9,12-15H2,1-4H3,(H2,42,63)(H,43,44)(H,46,64)(H,47,59)(H,48,69)(H,49,67)(H,50,65)(H,51,66)(H,52,68)/b45-11+/t17-,18-,19+,21-,22-,23-,24-,25-,26+,28-,29-,30+,31-,32-,41+/m0/s1

Standard InChI Key:  GMZROAQACZNPSZ-PZIVCNNTSA-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: 1031.04

Molecular Weight (Monoisotopic): 1030.4567

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. Ng S, Bennett NJ, Schulze J, Gao N, Rademacher C, Derda R..  (2018)  Genetically-encoded fragment-based discovery of glycopeptide ligands for DC-SIGN.,  26  (19): [PMID:30344001] [10.1016/j.bmc.2018.08.036]

Source

Source(1):

• Scientific Literature