ID: ALA4576579

Max Phase: Preclinical

Molecular Formula: C74H108N18O16

Molecular Weight: 1505.79

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C74H108N18O16/c1-41(2)35-57(71(107)87-53(13-11-33-81-73(77)78)67(103)89-55(63(75)99)37-45-17-25-49(93)26-18-45)91-65(101)43(5)83-69(105)59(39-47-21-29-51(95)30-22-47)85-61(97)15-9-7-8-10-16-62(98)86-60(40-48-23-31-52(96)32-24-48)70(106)84-44(6)66(102)92-58(36-42(3)4)72(108)88-54(14-12-34-82-74(79)80)68(104)90-56(64(76)100)38-46-19-27-50(94)28-20-46/h17-32,41-44,53-60,93-96H,7-16,33-40H2,1-6H3,(H2,75,99)(H2,76,100)(H,83,105)(H,84,106)(H,85,97)(H,86,98)(H,87,107)(H,88,108)(H,89,103)(H,90,104)(H,91,101)(H,92,102)(H4,77,78,81)(H4,79,80,82)/t43-,44-,53-,54-,55-,56-,57-,58-,59-,60-/m0/s1

Standard InChI Key:  GHLFIGVGFVELAS-CWANVFDFSA-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: 1505.79

Molecular Weight (Monoisotopic): 1504.8191

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