ID: ALA4294737

Max Phase: Preclinical

Molecular Formula: C38H61N11O17

Molecular Weight: 943.97

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC[C@H](C)[C@H](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/C38H61N11O17/c1-5-16(2)26(47-33(60)22(13-51)44-25(54)11-42-66-38-30(57)29(56)28(55)24(14-52)65-38)35(62)48-27(18(4)53)36(63)45-20(9-19-10-40-15-41-19)32(59)43-17(3)37(64)49-8-6-7-23(49)34(61)46-21(12-50)31(39)58/h10-11,15-18,20-24,26-30,38,50-53,55-57H,5-9,12-14H2,1-4H3,(H2,39,58)(H,40,41)(H,43,59)(H,44,54)(H,45,63)(H,46,61)(H,47,60)(H,48,62)/b42-11+/t16-,17-,18+,20-,21-,22-,23-,24+,26-,27-,28+,29-,30-,38+/m0/s1

Standard InChI Key:  KCPAFXJUTHZDNC-GDBNJHFZSA-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: 943.97

Molecular Weight (Monoisotopic): 943.4247

AlogP: -8.43

#Rotatable Bonds: 24

Polar Surface Area: 439.11

Molecular Species: BASE

HBA: 19

HBD: 15

#RO5 Violations: 3

HBA (Lipinski): 28

HBD (Lipinski): 16

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.20

CX Basic pKa: 19.75

CX LogP: -8.61

CX LogD: -8.68

Aromatic Rings: 1

Heavy Atoms: 66

QED Weighted: 0.03

Np Likeness Score: 0.25

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