(S)-N1-((S)-1-((4R,7R)-4-carbamoyl-6-oxo-1,2,5-dithiazocan-7-ylamino)-3-cyclohexyl-1-oxopropan-2-yl)-2-((R)-5-guanidino-2-((R)-5-guanidino-2-(quinoline-3-carboxamido)pentanamido)pentanamido)pentanediamide

ID: ALA5284775

Max Phase: Preclinical

Molecular Formula: C42H63N15O8S2

Molecular Weight: 970.20

Associated Items:

Bioactivity Summary Target Summary Assay Summary

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES: N=C(N)NCCC[C@@H](NC(=O)c1cnc2ccccc2c1)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@H]1CSSC[C@@H](C(N)=O)NC1=O

Standard InChI: InChI=1S/C42H63N15O8S2/c43-33(58)15-14-29(38(63)55-30(18-23-8-2-1-3-9-23)39(64)57-32-22-67-66-21-31(34(44)59)56-40(32)65)54-37(62)28(13-7-17-50-42(47)48)53-36(61)27(12-6-16-49-41(45)46)52-35(60)25-19-24-10-4-5-11-26(24)51-20-25/h4-5,10-11,19-20,23,27-32H,1-3,6-9,12-18,21-22H2,(H2,43,58)(H2,44,59)(H,52,60)(H,53,61)(H,54,62)(H,55,63)(H,56,65)(H,57,64)(H4,45,46,49)(H4,47,48,50)/t27-,28-,29+,30+,31+,32+/m1/s1

Standard InChI Key: XPSNYGKPDPRFPR-QJEGEVHRSA-N

Molfile:

 
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M  END

Natural Product: No	Oral: No	Chemical Probe: No	Parenteral: No
Molecule Type:	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:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 970.20	Molecular Weight (Monoisotopic): 969.4425	AlogP: -1.60	#Rotatable Bonds: 24
Polar Surface Area: 397.47	Molecular Species: BASE	HBA: 13	HBD: 14
#RO5 Violations: 3	HBA (Lipinski): 23	HBD (Lipinski): 18	#RO5 Violations (Lipinski): 3
CX Acidic pKa: 10.76	CX Basic pKa: 11.81	CX LogP: -4.00	CX LogD: -8.11
Aromatic Rings: 2	Heavy Atoms: 67	QED Weighted: 0.02	Np Likeness Score: -0.02

References

1. Brust A, Croker DE, Colless B, Ragnarsson L, Andersson Å, Jain K, Garcia-Caraballo S, Castro J, Brierley SM, Alewood PF, Lewis RJ.. (2016) Conopeptide-Derived κ-Opioid Agonists (Conorphins): Potent, Selective, and Metabolic Stable Dynorphin A Mimetics with Antinociceptive Properties., 59 (6): [PMID:26859603] [10.1021/acs.jmedchem.5b00911]

(S)-N1-((S)-1-((4R,7R)-4-carbamoyl-6-oxo-1,2,5-dithiazocan-7-ylamino)-3-cyclohexyl-1-oxopropan-2-yl)-2-((R)-5-guanidino-2-((R)-5-guanidino-2-(quinoline-3-carboxamido)pentanamido)pentanamido)pentanediamide

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source