ID: ALA5197149

Max Phase: Preclinical

Molecular Formula: C29H18F6N2O6

Molecular Weight: 604.46

Representations

Canonical SMILES:  CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc3c(cc1c2-c1cc(C(F)(F)F)cc(C(F)(F)F)c1)OCO3

Standard InChI:  InChI=1S/C29H18F6N2O6/c1-2-27(40)18-7-20-24-16(9-37(20)25(38)17(18)10-41-26(27)39)23(15-6-21-22(43-11-42-21)8-19(15)36-24)12-3-13(28(30,31)32)5-14(4-12)29(33,34)35/h3-8,40H,2,9-11H2,1H3/t27-/m0/s1

Standard InChI Key:  OBOCUKLYOYBDTR-MHZLTWQESA-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: 604.46

Molecular Weight (Monoisotopic): 604.1069

AlogP: 5.51

#Rotatable Bonds: 2

Polar Surface Area: 99.88

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.71

CX Basic pKa: 3.53

CX LogP: 4.25

CX LogD: 4.25

Aromatic Rings: 4

Heavy Atoms: 43

QED Weighted: 0.21

Np Likeness Score: 0.43

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