7-(pyridin-3-yl)-10,11-methylenedioxy-20(S)-camptothecin

ID: ALA5171746

PubChem CID: 146275688

Max Phase: Preclinical

Molecular Formula: C26H19N3O6

Molecular Weight: 469.45

Names and Identifiers

Canonical SMILES:  CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc3c(cc1c2-c1cccnc1)OCO3

Standard InChI:  InChI=1S/C26H19N3O6/c1-2-26(32)17-7-19-23-15(10-29(19)24(30)16(17)11-33-25(26)31)22(13-4-3-5-27-9-13)14-6-20-21(35-12-34-20)8-18(14)28-23/h3-9,32H,2,10-12H2,1H3/t26-/m0/s1

Standard InChI Key:  NAFARKWKBRQIHY-SANMLTNESA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5171746

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 469.45

Molecular Weight (Monoisotopic): 469.1274

AlogP: 2.87

#Rotatable Bonds: 2

Polar Surface Area: 112.77

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.71

CX Basic pKa: 4.65

CX LogP: 1.27

CX LogD: 1.27

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.39

Np Likeness Score: 0.63

References

1. Zhang G, Yin R, Dai X, Wu G, Qi X, Yu R, Li J, Jiang T..  (2022)  Design, synthesis, and biological evaluation of novel 7-substituted 10,11-methylenedioxy-camptothecin derivatives against drug-resistant small-cell lung cancer in vitro and in vivo.,  241  [PMID:35932565] [10.1016/j.ejmech.2022.114610]

Source

Source(1):

• Scientific Literature