ID: ALA4292294

Max Phase: Preclinical

Molecular Formula: C65H101N19O26

Molecular Weight: 1564.63

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(C)[C@H](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](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](C)C(N)=O)[C@@H](C)O

Standard InChI:  InChI=1S/C65H101N19O26/c1-29(2)49(83-46(90)26-73-110-65-53(97)52(96)51(95)43(27-85)109-65)63(107)78-38(16-18-47(91)92)57(101)75-35(9-5-7-19-66)55(99)80-41(23-45(69)89)61(105)81-42(24-48(93)94)62(106)77-37(15-17-44(68)88)56(100)76-36(10-6-8-20-67)58(102)84-50(31(4)86)64(108)82-39(21-32-11-13-34(87)14-12-32)60(104)79-40(22-33-25-71-28-72-33)59(103)74-30(3)54(70)98/h11-14,25-26,28-31,35-43,49-53,65,85-87,95-97H,5-10,15-24,27,66-67H2,1-4H3,(H2,68,88)(H2,69,89)(H2,70,98)(H,71,72)(H,74,103)(H,75,101)(H,76,100)(H,77,106)(H,78,107)(H,79,104)(H,80,99)(H,81,105)(H,82,108)(H,83,90)(H,84,102)(H,91,92)(H,93,94)/b73-26+/t30-,31+,35-,36-,37-,38-,39-,40-,41-,42-,43+,49-,50-,51-,52-,53+,65+/m0/s1

Standard InChI Key:  IYGDWUJHAFLVTG-BZIFTSNXSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 1564.63

Molecular Weight (Monoisotopic): 1563.7165

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