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

ID: ALA3581114

PubChem CID: 122178639

Max Phase: Preclinical

Molecular Formula: C37H44N2O10

Molecular Weight: 676.76

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C=CCOc1ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)Nc2cc(CC3COc4cc(OC)c(OC)c(OC)c4C3=O)ccc2OC)cc1

Standard InChI:  InChI=1S/C37H44N2O10/c1-9-16-47-25-13-10-22(11-14-25)18-27(39-36(42)49-37(2,3)4)35(41)38-26-19-23(12-15-28(26)43-5)17-24-21-48-29-20-30(44-6)33(45-7)34(46-8)31(29)32(24)40/h9-15,19-20,24,27H,1,16-18,21H2,2-8H3,(H,38,41)(H,39,42)/t24?,27-/m0/s1

Standard InChI Key:  LJIAHEODRJGOMW-WKDCXCOVSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3581114

   ---

Molecule Features

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: 676.76

Molecular Weight (Monoisotopic): 676.2996

AlogP: 5.79

#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: 5.41

CX LogD: 5.41

Aromatic Rings: 3

Heavy Atoms: 49

QED Weighted: 0.20

Np Likeness Score: 0.22

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]

Source

Source(1):

• Scientific Literature