ID: ALA4249593

Max Phase: Preclinical

Molecular Formula: C56H90N12O19S

Molecular Weight: 1267.47

Molecule Type: Small molecule

Representations

Canonical SMILES:  CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)O)C(C)C

Standard InChI:  InChI=1S/C56H90N12O19S/c1-28(2)24-38(66-54(84)41(27-42(59)70)64-47(77)33(58)15-18-43(71)72)51(81)61-36(21-23-88-7)50(80)68-46(30(5)6)55(85)62-35(17-20-45(75)76)48(78)60-34(16-19-44(73)74)49(79)67-40(26-31-11-13-32(69)14-12-31)53(83)65-39(25-29(3)4)52(82)63-37(56(86)87)10-8-9-22-57/h11-14,28-30,33-41,46,69H,8-10,15-27,57-58H2,1-7H3,(H2,59,70)(H,60,78)(H,61,81)(H,62,85)(H,63,82)(H,64,77)(H,65,83)(H,66,84)(H,67,79)(H,68,80)(H,71,72)(H,73,74)(H,75,76)(H,86,87)/t33-,34-,35-,36-,37-,38-,39-,40-,41-,46-/m0/s1

Standard InChI Key:  OPQNAYQXOPPIQF-MIYYYOSJSA-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: 1267.47

Molecular Weight (Monoisotopic): 1266.6166

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