ID: ALA2435072

Max Phase: Preclinical

Molecular Formula: C21H16ClNO7

Molecular Weight: 429.81

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@]12C=C3C(=O)OC(c4ccc(Cl)cc4)C[C@@]3(OO1)OC2c1ccc([N+](=O)[O-])cc1

Standard InChI:  InChI=1S/C21H16ClNO7/c1-20-10-16-19(24)27-17(12-2-6-14(22)7-3-12)11-21(16,30-29-20)28-18(20)13-4-8-15(9-5-13)23(25)26/h2-10,17-18H,11H2,1H3/t17?,18?,20-,21+/m1/s1

Standard InChI Key:  AFKFHAPDBCMRCM-FMFRFZGHSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 429.81

Molecular Weight (Monoisotopic): 429.0615

AlogP: 4.35

#Rotatable Bonds: 3

Polar Surface Area: 97.13

Molecular Species: NEUTRAL

HBA: 7

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 5.37

CX LogD: 5.37

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.31

Np Likeness Score: 0.75

References

1. Hossain MI, Świtalska M, Peng W, Takashima M, Wang N, Kaiser M, Wietrzyk J, Dan S, Yamori T, Inokuchi T..  (2013)  Design, synthesis, and in vitro cancer cell growth inhibition evaluation and antimalarial testing of trioxanes installed in cyclic 2-enoate substructures.,  69  [PMID:24056020] [10.1016/j.ejmech.2013.08.008]

Source

Source(1):

• Scientific Literature