2-Methoxy-5-((5',6',7'-trimethoxy-4'-oxochroman-3'-yl)-methyl)phenyl (2S)-3-(4-(benzyloxy)phenyl)-2-((tertbutoxycarbonyl)amino)propanoate

ID: ALA3581103

PubChem CID: 122178628

Max Phase: Preclinical

Molecular Formula: C41H45NO11

Molecular Weight: 727.81

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)cc1OC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)OC(C)(C)C

Standard InChI: InChI=1S/C41H45NO11/c1-41(2,3)53-40(45)42-30(20-25-13-16-29(17-14-25)50-23-26-11-9-8-10-12-26)39(44)52-32-21-27(15-18-31(32)46-4)19-28-24-51-33-22-34(47-5)37(48-6)38(49-7)35(33)36(28)43/h8-18,21-22,28,30H,19-20,23-24H2,1-7H3,(H,42,45)/t28?,30-/m0/s1

Standard InChI Key: ISJHHJHYFYWFDW-TXDWVUBVSA-N

Molfile:

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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: 727.81	Molecular Weight (Monoisotopic): 727.2993	AlogP: 6.78	#Rotatable Bonds: 14
Polar Surface Area: 137.08	Molecular Species: NEUTRAL	HBA: 11	HBD: 1
#RO5 Violations: 3	HBA (Lipinski): 12	HBD (Lipinski): 1	#RO5 Violations (Lipinski): 3
CX Acidic pKa: 12.88	CX Basic pKa: ┄	CX LogP: 6.77	CX LogD: 6.77
Aromatic Rings: 4	Heavy Atoms: 53	QED Weighted: 0.11	Np Likeness Score: 0.28

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]

2-Methoxy-5-((5',6',7'-trimethoxy-4'-oxochroman-3'-yl)-methyl)phenyl (2S)-3-(4-(benzyloxy)phenyl)-2-((tertbutoxycarbonyl)amino)propanoate

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source