ID: ALA4299250

Max Phase: Preclinical

Molecular Formula: C96H166N18O24

Molecular Weight: 1956.49

Molecule Type: Unknown

Representations

Canonical SMILES:  CCCCCCCCCCCCCCCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NC(C)(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](CCCNC(=N)N)C(=O)N1CCC[C@@H]1C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CC(N)=O)C(=O)NC(C)(C)C(N)=O

Standard InChI:  InChI=1S/C96H166N18O24/c1-8-9-10-11-12-13-14-15-16-17-18-19-26-37-82(116)103-41-44-128-46-48-130-50-52-132-54-56-134-58-60-136-62-64-138-66-65-137-63-61-135-59-57-133-55-53-131-51-49-129-47-45-127-43-38-83(117)112-96(6,7)92(126)111-78(69-73-32-24-21-25-33-73)87(121)108-76(67-71(2)3)85(119)109-77(68-72-30-22-20-23-31-72)86(120)107-75(35-28-40-105-94(101)102)90(124)114-42-29-36-80(114)89(123)106-74(34-27-39-104-93(99)100)84(118)110-79(70-81(97)115)88(122)113-95(4,5)91(98)125/h20-25,30-33,71,74-80H,8-19,26-29,34-70H2,1-7H3,(H2,97,115)(H2,98,125)(H,103,116)(H,106,123)(H,107,120)(H,108,121)(H,109,119)(H,110,118)(H,111,126)(H,112,117)(H,113,122)(H4,99,100,104)(H4,101,102,105)/t74-,75-,76-,77-,78+,79-,80-/m1/s1

Standard InChI Key:  LLTIVLDGVDMJSS-FJQRUFOLSA-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: 1956.49

Molecular Weight (Monoisotopic): 1955.2322

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. Micewicz ED, Bahattab OS, Willars GB, Waring AJ, Navab M, Whitelegge JP, McBride WH, Ruchala P..  (2015)  Small lipidated anti-obesity compounds derived from neuromedin U.,  101  [PMID:26204509] [10.1016/j.ejmech.2015.07.020]

Source

Source(1):

• Scientific Literature