ID: ALA4533775

Max Phase: Preclinical

Molecular Formula: C77H115N21O16

Molecular Weight: 1590.90

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O

Standard InChI:  InChI=1S/C77H115N21O16/c1-43(2)37-59(71(111)89-45(5)67(107)95-57(65(78)105)39-46-18-26-50(99)27-19-46)97-69(109)55(14-11-35-87-76(82)83)93-73(113)61(41-48-22-30-52(101)31-23-48)90-63(103)16-8-6-7-9-17-64(104)91-62(42-49-24-32-53(102)33-25-49)74(114)94-56(15-12-36-88-77(84)85)70(110)98-60(38-44(3)4)72(112)92-54(13-10-34-86-75(80)81)68(108)96-58(66(79)106)40-47-20-28-51(100)29-21-47/h18-33,43-45,54-62,99-102H,6-17,34-42H2,1-5H3,(H2,78,105)(H2,79,106)(H,89,111)(H,90,103)(H,91,104)(H,92,112)(H,93,113)(H,94,114)(H,95,107)(H,96,108)(H,97,109)(H,98,110)(H4,80,81,86)(H4,82,83,87)(H4,84,85,88)/t45-,54-,55-,56-,57-,58-,59-,60-,61-,62-/m0/s1

Standard InChI Key:  ZKZDXOKYTXAKHF-DSCYDBDCSA-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: 1590.90

Molecular Weight (Monoisotopic): 1589.8831

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. Kuhn KK, Ertl T, Dukorn S, Keller M, Bernhardt G, Reiser O, Buschauer A..  (2016)  High Affinity Agonists of the Neuropeptide Y (NPY) Y4 Receptor Derived from the C-Terminal Pentapeptide of Human Pancreatic Polypeptide (hPP): Synthesis, Stereochemical Discrimination, and Radiolabeling.,  59  (13): [PMID:27223253] [10.1021/acs.jmedchem.6b00309]

Source

Source(1):

• Scientific Literature