N-((7S)-11-((Z)-benzylidene)-1,2,3-trimethoxy-6,7,10,11-tetrahydro-5H-benzo[6,7]-cyclohepta[1,2-f]benzofuran-7-yl)acetamide

ID: ALA4776448

PubChem CID: 162643065

Max Phase: Preclinical

Molecular Formula: C29H29NO5

Molecular Weight: 471.55

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc2c(c(OC)c1OC)-c1cc3c(cc1[C@@H](NC(C)=O)CC2)OC/C3=C\c1ccccc1

Standard InChI:  InChI=1S/C29H29NO5/c1-17(31)30-24-11-10-19-13-26(32-2)28(33-3)29(34-4)27(19)23-14-21-20(12-18-8-6-5-7-9-18)16-35-25(21)15-22(23)24/h5-9,12-15,24H,10-11,16H2,1-4H3,(H,30,31)/b20-12+/t24-/m0/s1

Standard InChI Key:  QXMJCNLRGKHSKO-NNDWLSIRSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4776448

   ---

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: 471.55

Molecular Weight (Monoisotopic): 471.2046

AlogP: 5.44

#Rotatable Bonds: 5

Polar Surface Area: 66.02

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.36

CX LogD: 4.36

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.54

Np Likeness Score: 0.63

References

1. Shchegravina ES,Svirshchevskaya EV,Combes S,Allegro D,Barbier P,Gigant B,Varela PF,Gavryushin AE,Kobanova DA,Shchekotikhin AE,Fedorov AY.  (2020)  Discovery of dihydrofuranoallocolchicinoids - Highly potent antimitotic agents with low acute toxicity.,  207  [PMID:32827941] [10.1016/j.ejmech.2020.112724]

Source

Source(1):

• Scientific Literature