Methyl-(S)-3-(4-(benzyloxy)phenyl)-2-(2-(1-(3,3-diphenylpropanoyl)piperidin-4-yl)acetamido)propanoate

ID: ALA4554365

PubChem CID: 134355768

Max Phase: Preclinical

Molecular Formula: C39H42N2O5

Molecular Weight: 618.77

Molecule Type: Unknown

Associated Items:

Bioactivity Summary Target Summary Assay Summary

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES: COC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)CC1CCN(C(=O)CC(c2ccccc2)c2ccccc2)CC1

Standard InChI: InChI=1S/C39H42N2O5/c1-45-39(44)36(25-29-17-19-34(20-18-29)46-28-31-11-5-2-6-12-31)40-37(42)26-30-21-23-41(24-22-30)38(43)27-35(32-13-7-3-8-14-32)33-15-9-4-10-16-33/h2-20,30,35-36H,21-28H2,1H3,(H,40,42)/t36-/m0/s1

Standard InChI Key: XQUIHRMCAROKEX-BHVANESWSA-N

Molfile:

 
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M  END

Associated Targets(Human)

NCI-H1650 (1118 Activities)

Explore this target

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

YAP1 Tchem Transcriptional coactivator YAP1 (194 Activities)

Discover Target: YAP1

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: 618.77	Molecular Weight (Monoisotopic): 618.3094	AlogP: 6.32	#Rotatable Bonds: 13
Polar Surface Area: 84.94	Molecular Species: NEUTRAL	HBA: 5	HBD: 1
#RO5 Violations: 2	HBA (Lipinski): 7	HBD (Lipinski): 1	#RO5 Violations (Lipinski): 2
CX Acidic pKa: 12.19	CX Basic pKa: ┄	CX LogP: 6.21	CX LogD: 6.21
Aromatic Rings: 4	Heavy Atoms: 46	QED Weighted: 0.18	Np Likeness Score: -0.61

Methyl-(S)-3-(4-(benzyloxy)phenyl)-2-(2-(1-(3,3-diphenylpropanoyl)piperidin-4-yl)acetamido)propanoate

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source