Methyl-(S)-3-(4-(benzyloxy)phenyl)-2-(2-(1-(4-((teri-butoxycarbonyl)amino)benzoyl)piperidin-4-yl)acetamido)propanoate

ID: ALA4537638

PubChem CID: 134355797

Max Phase: Preclinical

Molecular Formula: C36H43N3O7

Molecular Weight: 629.75

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)c2ccc(NC(=O)OC(C)(C)C)cc2)CC1

Standard InChI: InChI=1S/C36H43N3O7/c1-36(2,3)46-35(43)37-29-14-12-28(13-15-29)33(41)39-20-18-26(19-21-39)23-32(40)38-31(34(42)44-4)22-25-10-16-30(17-11-25)45-24-27-8-6-5-7-9-27/h5-17,26,31H,18-24H2,1-4H3,(H,37,43)(H,38,40)/t31-/m0/s1

Standard InChI Key: BDQZMELLNUCBHQ-HKBQPEDESA-N

Molfile:

 
     RDKit          2D

 46 49  0  0  0  0  0  0  0  0999 V2000
   16.6903  -24.4554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6898  -23.6341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9778  -23.2214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2628  -23.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2644  -24.4606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9772  -24.8696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1204  -23.6341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.8340  -23.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5516  -23.6341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5516  -24.4598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8340  -24.8749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1204  -24.4598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2648  -24.8747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9780  -24.4598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9780  -23.6345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6913  -24.8747    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.4086  -24.4598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1218  -24.8747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8350  -24.4598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.5524  -24.8747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1218  -25.7001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.4086  -23.6345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1218  -23.2238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8354  -23.6347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5474  -23.2272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5508  -22.4022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8330  -21.9872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1162  -22.4013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2639  -21.9875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.9772  -22.4022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6904  -21.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4082  -22.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1161  -21.9907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1193  -21.1657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4058  -20.7549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6890  -21.1649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4072  -23.2234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4072  -22.3981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5519  -24.8742    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8375  -24.4640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1249  -24.8775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8356  -23.6401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4105  -24.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6980  -24.8808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4086  -23.6434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6920  -24.0540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  7 12  1  0
 10 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  2  0
 17 22  1  1
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 23 28  1  0
 26 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 31 36  1  0
  7 37  1  0
 37 38  2  0
 37  2  1  0
  5 39  1  0
 39 40  1  0
 40 41  1  0
 40 42  2  0
 41 43  1  0
 43 44  1  0
 43 45  1  0
 43 46  1  0
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

NCI-H1703 (410 Activities)

Explore this target

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: 629.75	Molecular Weight (Monoisotopic): 629.3101	AlogP: 5.76	#Rotatable Bonds: 11
Polar Surface Area: 123.27	Molecular Species: NEUTRAL	HBA: 7	HBD: 2
#RO5 Violations: 2	HBA (Lipinski): 10	HBD (Lipinski): 2	#RO5 Violations (Lipinski): 2
CX Acidic pKa: 11.96	CX Basic pKa: ┄	CX LogP: 5.28	CX LogD: 5.28
Aromatic Rings: 3	Heavy Atoms: 46	QED Weighted: 0.26	Np Likeness Score: -0.95

Methyl-(S)-3-(4-(benzyloxy)phenyl)-2-(2-(1-(4-((teri-butoxycarbonyl)amino)benzoyl)piperidin-4-yl)acetamido)propanoate

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source