NA

ID: ALA4646589

PubChem CID: 156019800

Max Phase: Preclinical

Molecular Formula: C47H58N14O8

Molecular Weight: 947.07

Molecule Type: Unknown

Associated Items:

Bioactivity Summary Target Summary Assay Summary

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES: NC(=O)[C@@H]1CCCCn2cc(nn2)C[C@H](N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1

Standard InChI: InChI=1S/C47H58N14O8/c48-33-21-30-25-59(58-57-30)16-4-3-9-35(41(49)63)53-43(65)36(19-27-12-14-31(62)15-13-27)54-44(66)39-10-5-18-61(39)47(69)38(22-29-24-50-26-52-29)56-45(67)40-11-6-17-60(40)46(68)37(55-42(33)64)20-28-23-51-34-8-2-1-7-32(28)34/h1-2,7-8,12-15,23-26,33,35-40,51,62H,3-6,9-11,16-22,48H2,(H2,49,63)(H,50,52)(H,53,65)(H,54,66)(H,55,64)(H,56,67)/t33-,35-,36-,37-,38-,39-,40-/m0/s1

Standard InChI Key: YQXDFRDKAUUILW-YJXWTMGESA-N

Molfile:

 
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M  END

Associated Targets(Human)

MMP9 Tchem Matrix metalloproteinase 9 (6779 Activities)

Discover Target: MMP9

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

MMP2 Tchem Matrix metalloproteinase-2 (6627 Activities)

Discover Target: MMP2

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: 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: 947.07	Molecular Weight (Monoisotopic): 946.4562	AlogP: -0.62	#Rotatable Bonds: 7
Polar Surface Area: 321.54	Molecular Species: NEUTRAL	HBA: 13	HBD: 9
#RO5 Violations: 3	HBA (Lipinski): 22	HBD (Lipinski): 11	#RO5 Violations (Lipinski): 3
CX Acidic pKa: 9.50	CX Basic pKa: 7.40	CX LogP: -1.16	CX LogD: -1.51
Aromatic Rings: 5	Heavy Atoms: 69	QED Weighted: 0.10	Np Likeness Score: 0.34

References

1. Sarkar P, Li Z, Ren W, Wang S, Shao S, Sun J, Ren X, Perkins NG, Guo Z, Chang CA, Song J, Xue M.. (2020) Inhibiting Matrix Metalloproteinase-2 Activation by Perturbing Protein-Protein Interactions Using a Cyclic Peptide., 63 (13): [PMID:32491863] [10.1021/acs.jmedchem.0c00180]

NA

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source