ID: ALA5202359

Max Phase: Preclinical

Molecular Formula: C25H18N2O7

Molecular Weight: 458.43

Representations

Canonical SMILES:  CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc3c(cc1c2-c1ccoc1)OCO3

Standard InChI:  InChI=1S/C25H18N2O7/c1-2-25(30)16-6-18-22-14(8-27(18)23(28)15(16)10-32-24(25)29)21(12-3-4-31-9-12)13-5-19-20(34-11-33-19)7-17(13)26-22/h3-7,9,30H,2,8,10-11H2,1H3/t25-/m0/s1

Standard InChI Key:  LQMZOEHJTWUPAV-VWLOTQADSA-N

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

Properties

Molecular Weight: 458.43

Molecular Weight (Monoisotopic): 458.1114

AlogP: 3.07

#Rotatable Bonds: 2

Polar Surface Area: 113.02

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.71

CX Basic pKa: 3.09

CX LogP: 1.63

CX LogD: 1.63

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.40

Np Likeness Score: 0.98

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