tert-Butyl ((2S)-3-(4''-(Benzyloxy)phenyl)-1-((2-methoxy-5-((5',6',7'-trimethoxy-4'-oxochroman-3'-yl)methyl)phenyl)-amino)-1-oxopropan-2-yl)carbamate

ID: ALA3581113

PubChem CID: 122178638

Max Phase: Preclinical

Molecular Formula: C41H46N2O10

Molecular Weight: 726.82

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: COc1ccc(CC2COc3cc(OC)c(OC)c(OC)c3C2=O)cc1NC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)OC(C)(C)C

Standard InChI: InChI=1S/C41H46N2O10/c1-41(2,3)53-40(46)43-31(20-25-13-16-29(17-14-25)51-23-26-11-9-8-10-12-26)39(45)42-30-21-27(15-18-32(30)47-4)19-28-24-52-33-22-34(48-5)37(49-6)38(50-7)35(33)36(28)44/h8-18,21-22,28,31H,19-20,23-24H2,1-7H3,(H,42,45)(H,43,46)/t28?,31-/m0/s1

Standard InChI Key: BCWMYSCFOVBMIW-JFINJBMXSA-N

Molfile:

     RDKit          2D

 53 57  0  0  0  0  0  0  0  0999 V2000
   -2.6111    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2964   -1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9091   -1.5019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9072   -2.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9091    1.5019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9072    2.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2907    2.9981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3272    3.6028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964   -1.4973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5929    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964    1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964    2.6973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8942    1.4964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1929    0.7441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4946    1.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7910    0.7351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7858   -0.7649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4842   -1.5104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1877   -0.7559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0845   -1.5172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4759   -3.0112    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1725   -3.7553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1250   -0.9193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1364   -3.1499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1642   -5.2561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8608   -6.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4616   -6.0106    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8525   -7.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5509   -8.2465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5457   -9.7465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8421  -10.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1437   -9.7555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1490   -8.2556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7642   -5.2651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7683   -4.0651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0616   -6.0196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3642   -5.2741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4015   -5.8773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3683   -4.0741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4054   -4.6775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8400  -12.0019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1382  -12.7549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1360  -14.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4324  -15.0103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4273  -16.5103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1256  -17.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8292  -16.5013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8344  -15.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3 12  2  0
 11  4  2  0
  4  1  1  0
  5  6  1  0
  2  5  1  0
  7  8  1  0
  1  7  1  0
  9 10  1  0
  4  9  1  0
 11 12  1  0
 11 16  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 15 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 22 25  1  0
 23 26  1  0
 26 27  1  0
 25 28  1  0
 27 29  2  0
 27 30  1  0
 30 31  1  0
 30 32  1  1
 31 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 33  1  0
 32 39  1  0
 39 40  2  0
 39 41  1  0
 41 42  1  0
 42 43  1  0
 42 44  1  0
 42 45  1  0
 36 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  2  0
 49 50  1  0
 50 51  2  0
 51 52  1  0
 52 53  2  0
 53 48  1  0
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: 726.82	Molecular Weight (Monoisotopic): 726.3152	AlogP: 6.81	#Rotatable Bonds: 14
Polar Surface Area: 139.88	Molecular Species: NEUTRAL	HBA: 10	HBD: 2
#RO5 Violations: 2	HBA (Lipinski): 12	HBD (Lipinski): 2	#RO5 Violations (Lipinski): 3
CX Acidic pKa: 11.84	CX Basic pKa: ┄	CX LogP: 6.40	CX LogD: 6.40
Aromatic Rings: 4	Heavy Atoms: 53	QED Weighted: 0.14	Np Likeness Score: 0.13

References

1. Basavarajappa HD, Lee B, Lee H, Sulaiman RS, An H, Magaña C, Shadmand M, Vayl A, Rajashekhar G, Kim EY, Suh YG, Lee K, Seo SY, Corson TW.. (2015) Synthesis and Biological Evaluation of Novel Homoisoflavonoids for Retinal Neovascularization., 58 (12): [PMID:26035340] [10.1021/acs.jmedchem.5b00449]

tert-Butyl ((2S)-3-(4''-(Benzyloxy)phenyl)-1-((2-methoxy-5-((5',6',7'-trimethoxy-4'-oxochroman-3'-yl)methyl)phenyl)-amino)-1-oxopropan-2-yl)carbamate

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source