(S)-3-((S)-2-((S)-2-acetamido-3-(4-hydroxyphenyl)propanamido)-3-phenylpropanamido)-6-guanidino-2-oxohexyl 2,6-dimethylbenzoate

ID: ALA1221752

PubChem CID: 643627

Max Phase: Preclinical

Molecular Formula: C36H44N6O7

Molecular Weight: 672.78

Molecule Type: Protein

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)COC(=O)c1c(C)cccc1C

Standard InChI: InChI=1S/C36H44N6O7/c1-22-9-7-10-23(2)32(22)35(48)49-21-31(45)28(13-8-18-39-36(37)38)41-34(47)30(19-25-11-5-4-6-12-25)42-33(46)29(40-24(3)43)20-26-14-16-27(44)17-15-26/h4-7,9-12,14-17,28-30,44H,8,13,18-21H2,1-3H3,(H,40,43)(H,41,47)(H,42,46)(H4,37,38,39)/t28-,29-,30-/m0/s1

Standard InChI Key: CBTUHYUJRKOQPI-DTXPUJKBSA-N

Molfile:

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M  END

Associated Targets(non-human)

RCE1 CAAX prenyl protease 2 (349 Activities)

Discover Target: RCE1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Ctsb Cathepsin B (50 Activities)

Discover Target: Ctsb

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Ctsz Cathepsin Z (7 Activities)

Discover Target: Ctsz

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Ctsh Pro-cathepsin H (7 Activities)

Discover Target: Ctsh

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Ctsj Cathepsin J (7 Activities)

Discover Target: Ctsj

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Ctsc Dipeptidyl peptidase 1 (8 Activities)

Discover Target: Ctsc

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

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

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 672.78	Molecular Weight (Monoisotopic): 672.3271	AlogP: 1.96	#Rotatable Bonds: 17
Polar Surface Area: 212.80	Molecular Species: BASE	HBA: 8	HBD: 7
#RO5 Violations: 2	HBA (Lipinski): 13	HBD (Lipinski): 8	#RO5 Violations (Lipinski): 3
CX Acidic pKa: 9.50	CX Basic pKa: 11.68	CX LogP: 2.86	CX LogD: 1.17
Aromatic Rings: 3	Heavy Atoms: 49	QED Weighted: 0.05	Np Likeness Score: 0.07

References

1. Kato D, Boatright KM, Berger AB, Nazif T, Blum G, Ryan C, Chehade KA, Salvesen GS, Bogyo M.. (2005) Activity-based probes that target diverse cysteine protease families., 1 (1): [PMID:16407991] [10.1038/nchembio707]
2. Dechert AM, MacNamara JP, Breevoort SR, Hildebrandt ER, Hembree NW, Rea AC, McLain DE, Porter SB, Schmidt WK, Dore TM.. (2010) Modulation of the inhibitor properties of dipeptidyl (acyloxy)methyl ketones toward the CaaX proteases., 18 (17): [PMID:20696584] [10.1016/j.bmc.2010.07.041]

(S)-3-((S)-2-((S)-2-acetamido-3-(4-hydroxyphenyl)propanamido)-3-phenylpropanamido)-6-guanidino-2-oxohexyl 2,6-dimethylbenzoate

Names and Identifiers

Alternative Forms

Associated Targets(non-human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source