(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-3-(4-benzylphenyl)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[2-(2-thienyl)acetyl]amino]propanoyl]amino]propanoyl]amino]-5-guanidino-pentanoyl]pyrrolidine-2-carbonyl]amino]-5-guanidino-pentanoyl]amino]butanediamide

ID: ALA4752011

Chembl Id: CHEMBL4752011

PubChem CID: 162653188

Max Phase: Preclinical

Molecular Formula: C54H69N15O8S

Molecular Weight: 1088.31

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  N=C(N)NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccc(Cc2ccccc2)cc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)Cc1cccs1)C(=O)N[C@@H](CC(N)=O)C(N)=O

Standard InChI:  InChI=1S/C54H69N15O8S/c55-45(70)30-41(47(56)72)67-48(73)39(15-6-22-61-53(57)58)65-51(76)44-17-8-24-69(44)52(77)40(16-7-23-62-54(59)60)66-49(74)42(27-34-20-18-33(19-21-34)26-32-10-2-1-3-11-32)68-50(75)43(64-46(71)29-36-12-9-25-78-36)28-35-31-63-38-14-5-4-13-37(35)38/h1-5,9-14,18-21,25,31,39-44,63H,6-8,15-17,22-24,26-30H2,(H2,55,70)(H2,56,72)(H,64,71)(H,65,76)(H,66,74)(H,67,73)(H,68,75)(H4,57,58,61)(H4,59,60,62)/t39-,40-,41-,42-,43-,44-/m0/s1

Standard InChI Key:  UOJWPVVTQHYCRD-WGXSSYHUSA-N

Alternative Forms

1. Parent:

   

   ALA4752011

   ---

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

Calculated Properties

Molecular Weight: 1088.31

Molecular Weight (Monoisotopic): 1087.5174

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