(S)-2-((S)-2-((S)-1-(4-((S)-2-((S)-2-(3-cyclohexylpropanamido)-4-methylpentanamido)-4-methylpentanamido)piperidine-4-carbonyl)pyrrolidine-2-carboxamido)-5-guanidinopentanamido)succinamide

ID: ALA4633983

PubChem CID: 156010887

Max Phase: Preclinical

Molecular Formula: C42H74N12O8

Molecular Weight: 875.13

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)NC1(C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(N)=O)CCNCC1

Standard InChI: InChI=1S/C42H74N12O8/c1-25(2)22-30(49-34(56)15-14-27-10-6-5-7-11-27)37(59)52-31(23-26(3)4)38(60)53-42(16-19-47-20-17-42)40(62)54-21-9-13-32(54)39(61)50-28(12-8-18-48-41(45)46)36(58)51-29(35(44)57)24-33(43)55/h25-32,47H,5-24H2,1-4H3,(H2,43,55)(H2,44,57)(H,49,56)(H,50,61)(H,51,58)(H,52,59)(H,53,60)(H4,45,46,48)/t28-,29-,30-,31-,32-/m0/s1

Standard InChI Key: KKRQXWQBFIFXSI-XDIGFQIYSA-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: 875.13	Molecular Weight (Monoisotopic): 874.5753	AlogP: -0.77	#Rotatable Bonds: 24
Polar Surface Area: 325.92	Molecular Species: BASE	HBA: 10	HBD: 11
#RO5 Violations: 2	HBA (Lipinski): 20	HBD (Lipinski): 14	#RO5 Violations (Lipinski): 3
CX Acidic pKa: 11.72	CX Basic pKa: 11.51	CX LogP: -2.34	CX LogD: -6.54
Aromatic Rings: ┄	Heavy Atoms: 62	QED Weighted: 0.03	Np Likeness Score: -0.15

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-(4-((S)-2-((S)-2-(3-cyclohexylpropanamido)-4-methylpentanamido)-4-methylpentanamido)piperidine-4-carbonyl)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