6-{2-Oxo-4-[1-((S)-1,2,3,10-tetramethoxy-9-oxo-5,6,7,9-tetrahydro-benzo[a]heptalen-7-yl)-1H-[1,2,3]triazol-4-yl]-butyl}-chromen-2-one

ID: ALA4761855

PubChem CID: 162659072

Max Phase: Preclinical

Molecular Formula: C35H33N3O8

Molecular Weight: 623.66

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](n1cc(CCC(=O)Cc3ccc4oc(=O)ccc4c3)nn1)CC2

Standard InChI:  InChI=1S/C35H33N3O8/c1-42-30-13-10-25-26(18-28(30)40)27(11-6-22-17-31(43-2)34(44-3)35(45-4)33(22)25)38-19-23(36-37-38)8-9-24(39)16-20-5-12-29-21(15-20)7-14-32(41)46-29/h5,7,10,12-15,17-19,27H,6,8-9,11,16H2,1-4H3/t27-/m0/s1

Standard InChI Key:  AHICLJKQPKKIEP-MHZLTWQESA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4761855

   ---

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: 623.66

Molecular Weight (Monoisotopic): 623.2268

AlogP: 4.73

#Rotatable Bonds: 10

Polar Surface Area: 131.98

Molecular Species: NEUTRAL

HBA: 11

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 0.33

CX LogP: 4.22

CX LogD: 4.22

Aromatic Rings: 5

Heavy Atoms: 46

QED Weighted: 0.20

Np Likeness Score: 0.32

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