N-((S)-7-Acetylamino-1,2,3,10-tetramethoxy-9-oxo-5,6,7,9-tetrahydro-benzo[a]heptalen-4-ylmethyl)-N-methyl-acetamide

ID: ALA4789928

PubChem CID: 12125429

Max Phase: Preclinical

Molecular Formula: C26H32N2O7

Molecular Weight: 484.55

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1c(CN(C)C(C)=O)c2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(C)=O)CC2

Standard InChI:  InChI=1S/C26H32N2O7/c1-14(29)27-20-10-8-17-19(13-28(3)15(2)30)24(33-5)26(35-7)25(34-6)23(17)16-9-11-22(32-4)21(31)12-18(16)20/h9,11-12,20H,8,10,13H2,1-7H3,(H,27,29)/t20-/m0/s1

Standard InChI Key:  CTVKDQCOMSAWBW-FQEVSTJZSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4789928

   N-[(7S)-4-[[acetyl(methyl)amino]methyl]-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide

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: 484.55

Molecular Weight (Monoisotopic): 484.2210

AlogP: 2.85

#Rotatable Bonds: 7

Polar Surface Area: 103.40

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 0.63

CX LogD: 0.63

Aromatic Rings: 2

Heavy Atoms: 35

QED Weighted: 0.64

Np Likeness Score: 0.37

References

1. Gracheva IA,Shchegravina ES,Schmalz HG,Beletskaya IP,Fedorov AY.  (2020)  Colchicine Alkaloids and Synthetic Analogues: Current Progress and Perspectives.,  63  (19.0): [PMID:32432867] [10.1021/acs.jmedchem.0c00222]

Source

Source(1):

• Scientific Literature