ID: ALA4299240

Max Phase: Preclinical

Molecular Formula: C67H110N16O10

Molecular Weight: 1299.72

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C67H110N16O10/c1-8-9-10-11-12-13-14-15-16-17-18-19-26-37-56(85)80-67(4,5)64(93)79-50(42-46-30-22-20-23-31-46)59(88)77-49(41-45(2)3)58(87)78-51(43-47-32-24-21-25-33-47)62(91)81(6)53(35-28-39-75-66(72)73)63(92)83-40-29-36-52(83)60(89)76-48(34-27-38-74-65(70)71)61(90)82(7)54(57(69)86)44-55(68)84/h20-25,30-33,45,48-54H,8-19,26-29,34-44H2,1-7H3,(H2,68,84)(H2,69,86)(H,76,89)(H,77,88)(H,78,87)(H,79,93)(H,80,85)(H4,70,71,74)(H4,72,73,75)/t48-,49-,50-,51+,52+,53+,54-/m1/s1

Standard InChI Key:  IVESVAAXJYKNDI-VQQAPNMWSA-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: 1299.72

Molecular Weight (Monoisotopic): 1298.8591

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