(2R,4S,5S)-5-((S)-2-((R)-3-benzyl-4-(4-methylpiperazine-1-carbonyl)-2-oxopiperazin-1-yl)hexanamido)-N-butyl-6-cyclohexyl-4-hydroxy-2-isopropylhexanamide hydrochloride

ID: ALA2206678

PubChem CID: 449261

Max Phase: Preclinical

Molecular Formula: C42H71ClN6O5

Molecular Weight: 739.06

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES: CCCCNC(=O)[C@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCCC)N1CCN(C(=O)N2CCN(C)CC2)[C@H](Cc2ccccc2)C1=O)C(C)C.Cl

Standard InChI: InChI=1S/C42H70N6O5.ClH/c1-6-8-20-36(40(51)44-35(28-32-16-12-10-13-17-32)38(49)30-34(31(3)4)39(50)43-21-9-7-2)47-26-27-48(42(53)46-24-22-45(5)23-25-46)37(41(47)52)29-33-18-14-11-15-19-33;/h11,14-15,18-19,31-32,34-38,49H,6-10,12-13,16-17,20-30H2,1-5H3,(H,43,50)(H,44,51);1H/t34-,35+,36+,37-,38+;/m1./s1

Standard InChI Key: YVUYRIVSUNUZLB-ARIFJDPYSA-N

Molfile:

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M  END

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

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 739.06	Molecular Weight (Monoisotopic): 738.5408	AlogP: 5.06	#Rotatable Bonds: 18
Polar Surface Area: 125.53	Molecular Species: NEUTRAL	HBA: 6	HBD: 3
#RO5 Violations: 2	HBA (Lipinski): 11	HBD (Lipinski): 3	#RO5 Violations (Lipinski): 3
CX Acidic pKa: ┄	CX Basic pKa: 6.90	CX LogP: 5.35	CX LogD: 5.24
Aromatic Rings: 1	Heavy Atoms: 53	QED Weighted: 0.18	Np Likeness Score: 0.03

References

1. Calugi C, Trabocchi A, De Bernardis F, Arancia S, Navarra P, Cauda R, Cassone A, Guarna A.. (2012) Bicyclic peptidomimetics targeting secreted aspartic protease 2 (SAP2) from Candida albicans reveal a constrained inhibitory chemotype., 20 (24): [PMID:23123016] [10.1016/j.bmc.2012.09.031]

(2R,4S,5S)-5-((S)-2-((R)-3-benzyl-4-(4-methylpiperazine-1-carbonyl)-2-oxopiperazin-1-yl)hexanamido)-N-butyl-6-cyclohexyl-4-hydroxy-2-isopropylhexanamide hydrochloride

Names and Identifiers

Associated Targets(non-human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source