NA

ID: ALA4848488

PubChem CID: 25058548

Max Phase: Preclinical

Molecular Formula: C33H30N2O10

Molecular Weight: 614.61

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc2[nH]cc(C(=O)C(=O)N[C@@H]3c4cc5c(cc4[C@@H](c4cc(OC)c(OC)c(OC)c4)[C@H]4C(=O)OC[C@@H]43)OCO5)c2c1

Standard InChI:  InChI=1S/C33H30N2O10/c1-39-16-5-6-22-17(9-16)20(12-34-22)30(36)32(37)35-29-19-11-24-23(44-14-45-24)10-18(19)27(28-21(29)13-43-33(28)38)15-7-25(40-2)31(42-4)26(8-15)41-3/h5-12,21,27-29,34H,13-14H2,1-4H3,(H,35,37)/t21-,27+,28-,29+/m0/s1

Standard InChI Key:  GCBGCUJJQSFNFM-MHTDFPPDSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4848488

   N-[(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-2-(5-methoxy-1H-indol-3-yl)-2-oxoacetamide

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: 614.61

Molecular Weight (Monoisotopic): 614.1900

AlogP: 3.91

#Rotatable Bonds: 8

Polar Surface Area: 143.64

Molecular Species: NEUTRAL

HBA: 10

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.43

CX Basic pKa: ┄

CX LogP: 2.99

CX LogD: 2.99

Aromatic Rings: 4

Heavy Atoms: 45

QED Weighted: 0.17

Np Likeness Score: 0.71

References

1. Xiao J, Gao M, Sun Z, Diao Q, Wang P, Gao F..  (2020)  Recent advances of podophyllotoxin/epipodophyllotoxin hybrids in anticancer activity, mode of action, and structure-activity relationship: An update (2010-2020).,  208  [PMID:32992133] [10.1016/j.ejmech.2020.112830]

2. Jia Y, Wen X, Gong Y, Wang X..  (2020)  Current scenario of indole derivatives with potential anti-drug-resistant cancer activity.,  200  [PMID:32531682] [10.1016/j.ejmech.2020.112359]

Source

Source(1):

• Scientific Literature