2-(4-((2S)-2-((tert-Butoxycarbonyl)amino)-3-(2-methoxy-5-((5,6,7-trimethoxy-4-oxochroman-3-yl)methyl)phenoxy)-3-oxopropyl)phenoxy)acetic acid

ID: ALA4540287

PubChem CID: 155549887

Max Phase: Preclinical

Molecular Formula: C36H41NO13

Molecular Weight: 695.72

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(CC2COc3cc(OC)c(OC)c(OC)c3C2=O)cc1OC(=O)[C@H](Cc1ccc(OCC(=O)O)cc1)NC(=O)OC(C)(C)C

Standard InChI:  InChI=1S/C36H41NO13/c1-36(2,3)50-35(42)37-24(15-20-8-11-23(12-9-20)47-19-29(38)39)34(41)49-26-16-21(10-13-25(26)43-4)14-22-18-48-27-17-28(44-5)32(45-6)33(46-7)30(27)31(22)40/h8-13,16-17,22,24H,14-15,18-19H2,1-7H3,(H,37,42)(H,38,39)/t22?,24-/m0/s1

Standard InChI Key:  PWDLOLIMTJICSA-GITCGBDTSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4540287

   ---

Molecule Features

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: 695.72

Molecular Weight (Monoisotopic): 695.2578

AlogP: 4.66

#Rotatable Bonds: 14

Polar Surface Area: 174.38

Molecular Species: ACID

HBA: 12

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 14

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.65

CX Basic pKa: ┄

CX LogP: 4.52

CX LogD: 1.20

Aromatic Rings: 3

Heavy Atoms: 50

QED Weighted: 0.18

Np Likeness Score: 0.34

References

1. Lee B, Sun W, Lee H, Basavarajappa H, Sulaiman RS, Sishtla K, Fei X, Corson TW, Seo SY..  (2016)  Design, synthesis and biological evaluation of photoaffinity probes of antiangiogenic homoisoflavonoids.,  26  (17): [PMID:27481561] [10.1016/j.bmcl.2016.07.043]

Source

Source(1):

• Scientific Literature