ID: ALA4798983

Max Phase: Preclinical

Molecular Formula: C57H71N15O8

Molecular Weight: 1094.29

Molecule Type: Unknown

Representations

Canonical SMILES:  N=C(N)NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)CCc1cccnc1)C(=O)N[C@@H](CC(N)=O)C(N)=O

Standard InChI:  InChI=1S/C57H71N15O8/c58-48(73)33-44(50(59)75)70-51(76)42(15-7-27-65-56(60)61)68-54(79)47-17-9-29-72(47)55(80)43(16-8-28-66-57(62)63)69-53(78)46(31-35-18-22-40(23-19-35)38-11-2-1-3-12-38)71-52(77)45(67-49(74)25-21-36-10-6-26-64-34-36)32-37-20-24-39-13-4-5-14-41(39)30-37/h1-6,10-14,18-20,22-24,26,30,34,42-47H,7-9,15-17,21,25,27-29,31-33H2,(H2,58,73)(H2,59,75)(H,67,74)(H,68,79)(H,69,78)(H,70,76)(H,71,77)(H4,60,61,65)(H4,62,63,66)/t42-,43-,44-,45-,46-,47-/m0/s1

Standard InChI Key:  NHGFIVRJXHRKQA-FQEQRRFLSA-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: 1094.29

Molecular Weight (Monoisotopic): 1093.5610

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. Takayama K,Mori K,Asari T,Sohma Y,Nomura E,Sasaki Y,Taguchi A,Taniguchi A,Miyazato M,Minamino N,Kangawa K,Hayashi Y.  (2020)  Design and synthesis of peptidic partial agonists of human neuromedin U receptor 1 with enhanced serum stability.,  30  (18): [PMID:32721452] [10.1016/j.bmcl.2020.127436]

Source

Source(1):

• Scientific Literature