(S)-2-((S)-2-((S)-1-((S)-2-((S)-2-((S)-2-(3-cyclohexylpropanamido)-4-methylpentanamido)-4-methylpentanamido)-3-(pyridin-3-yl)propanoyl)pyrrolidine-2-carboxamido)-5-guanidinopentanamido)succinamide

ID: ALA4638515

PubChem CID: 156012631

Max Phase: Preclinical

Molecular Formula: C44H72N12O8

Molecular Weight: 897.14

Molecule Type: Unknown

Associated Items:

Bioactivity Summary Target Summary Assay Summary

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES: CC(C)C[C@H](NC(=O)CCC1CCCCC1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cccnc1)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/C44H72N12O8/c1-26(2)21-32(51-37(58)17-16-28-11-6-5-7-12-28)40(61)54-33(22-27(3)4)41(62)55-34(23-29-13-8-18-49-25-29)43(64)56-20-10-15-35(56)42(63)52-30(14-9-19-50-44(47)48)39(60)53-31(38(46)59)24-36(45)57/h8,13,18,25-28,30-35H,5-7,9-12,14-17,19-24H2,1-4H3,(H2,45,57)(H2,46,59)(H,51,58)(H,52,63)(H,53,60)(H,54,61)(H,55,62)(H4,47,48,50)/t30-,31-,32-,33-,34-,35-/m0/s1

Standard InChI Key: SSOCQSAIGJRTRZ-LBBUGJAGSA-N

Molfile:

 
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M  END

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

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: 897.14	Molecular Weight (Monoisotopic): 896.5596	AlogP: 0.12	#Rotatable Bonds: 26
Polar Surface Area: 326.78	Molecular Species: BASE	HBA: 10	HBD: 10
#RO5 Violations: 2	HBA (Lipinski): 20	HBD (Lipinski): 13	#RO5 Violations (Lipinski): 3
CX Acidic pKa: 11.65	CX Basic pKa: 11.47	CX LogP: -1.38	CX LogD: -3.05
Aromatic Rings: 1	Heavy Atoms: 64	QED Weighted: 0.03	Np Likeness Score: -0.22

References

1. Takayama K, Mori K, Tanaka A, Sasaki Y, Sohma Y, Taguchi A, Taniguchi A, Sakane T, Yamamoto A, Miyazato M, Minamino N, Kangawa K, Hayashi Y.. (2020) A chemically stable peptide agonist to neuromedin U receptor type 2., 28 (10): [PMID:32247748] [10.1016/j.bmc.2020.115454]

(S)-2-((S)-2-((S)-1-((S)-2-((S)-2-((S)-2-(3-cyclohexylpropanamido)-4-methylpentanamido)-4-methylpentanamido)-3-(pyridin-3-yl)propanoyl)pyrrolidine-2-carboxamido)-5-guanidinopentanamido)succinamide

Names and Identifiers

Alternative Forms

Associated Targets(non-human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source