ID: ALA4290356

Max Phase: Preclinical

Molecular Formula: C47H69N15O14S

Molecular Weight: 1100.23

Molecule Type: Small molecule

Representations

Canonical SMILES:  CSCC[C@H](NC(=O)/C=N/O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](C)C(N)=O

Standard InChI:  InChI=1S/C47H69N15O14S/c1-23(39(48)68)56-42(71)32(17-26-19-51-22-54-26)61-41(70)29(10-6-13-52-47(49)50)59-43(72)31(16-25-18-53-28-9-5-4-8-27(25)28)60-40(69)24(2)57-44(73)33-11-7-14-62(33)45(74)30(12-15-77-3)58-35(64)20-55-76-46-38(67)37(66)36(65)34(21-63)75-46/h4-5,8-9,18-20,22-24,29-34,36-38,46,53,63,65-67H,6-7,10-17,21H2,1-3H3,(H2,48,68)(H,51,54)(H,56,71)(H,57,73)(H,58,64)(H,59,72)(H,60,69)(H,61,70)(H4,49,50,52)/b55-20+/t23-,24-,29-,30-,31-,32-,33-,34+,36-,37-,38+,46+/m0/s1

Standard InChI Key:  UBCZKTXZSRHCJG-GMINVYMOSA-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: 1100.23

Molecular Weight (Monoisotopic): 1099.4869

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