ID: ALA4243009

Max Phase: Preclinical

Molecular Formula: C69H91N15O15

Molecular Weight: 1370.58

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)O

Standard InChI:  InChI=1S/C69H91N15O15/c1-5-40(4)58(83-59(89)48(70)35-45-37-73-38-75-45)67(97)84-29-13-19-56(84)66(96)76-49(18-12-28-74-69(71)72)60(90)78-51(31-41-14-8-6-9-15-41)63(93)80-53(33-43-20-24-46(85)25-21-43)62(92)77-50(30-39(2)3)61(91)79-52(32-42-16-10-7-11-17-42)64(94)81-54(34-44-22-26-47(86)27-23-44)65(95)82-55(68(98)99)36-57(87)88/h6-11,14-17,20-27,37-40,48-56,58,85-86H,5,12-13,18-19,28-36,70H2,1-4H3,(H,73,75)(H,76,96)(H,77,92)(H,78,90)(H,79,91)(H,80,93)(H,81,94)(H,82,95)(H,83,89)(H,87,88)(H,98,99)(H4,71,72,74)/t40-,48-,49-,50-,51-,52-,53-,54-,55-,56-,58-/m0/s1

Standard InChI Key:  PXSRBAFJNWPMBY-JUVBYKDMSA-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: 1370.58

Molecular Weight (Monoisotopic): 1369.6819

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. Ebner S, Trieb M, Schönfeld M, Wietzorrek G, Santos-Sierra S..  (2018)  Decoy peptides derived from the extracellular domain of toll-like receptor 2 (TLR2) show anti-inflammatory properties.,  26  (16): [PMID:30093346] [10.1016/j.bmc.2018.07.013]

Source

Source(1):

• Scientific Literature