ID: ALA4759601

Max Phase: Preclinical

Molecular Formula: C52H69N15O8

Molecular Weight: 1032.22

Molecule Type: Unknown

Representations

Canonical SMILES:  C[C@@](Cc1ccccc1)(NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)CCc1cccnc1)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(N)=O

Standard InChI:  InChI=1S/C52H69N15O8/c1-52(30-32-11-3-2-4-12-32,66-46(72)40(62-43(69)22-20-33-13-7-23-59-31-33)28-34-19-21-35-14-5-6-15-36(35)27-34)49(75)65-38(17-9-25-61-51(57)58)48(74)67-26-10-18-41(67)47(73)63-37(16-8-24-60-50(55)56)45(71)64-39(44(54)70)29-42(53)68/h2-7,11-15,19,21,23,27,31,37-41H,8-10,16-18,20,22,24-26,28-30H2,1H3,(H2,53,68)(H2,54,70)(H,62,69)(H,63,73)(H,64,71)(H,65,75)(H,66,72)(H4,55,56,60)(H4,57,58,61)/t37-,38-,39-,40-,41-,52-/m0/s1

Standard InChI Key:  OJAPGLNJFFPLKX-KJOQNZMSSA-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: 1032.22

Molecular Weight (Monoisotopic): 1031.5454

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