ID: ALA436051

Max Phase: Preclinical

Molecular Formula: C21H15BrN2O4

Molecular Weight: 439.26

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCOC(=O)C1=CC2C(=O)c3ncccc3C(=O)C2C(c2ccc(Br)cc2)=N1

Standard InChI:  InChI=1S/C21H15BrN2O4/c1-2-28-21(27)15-10-14-16(17(24-15)11-5-7-12(22)8-6-11)19(25)13-4-3-9-23-18(13)20(14)26/h3-10,14,16H,2H2,1H3

Standard InChI Key:  YFNUDWQHKLFPDN-UHFFFAOYSA-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: 439.26

Molecular Weight (Monoisotopic): 438.0215

AlogP: 3.41

#Rotatable Bonds: 3

Polar Surface Area: 85.69

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 14.00

CX Basic pKa: 1.74

CX LogP: 3.11

CX LogD: 3.11

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.68

Np Likeness Score: -0.18

References

1. Bolognese A, Correale G, Manfra M, Lavecchia A, Mazzoni O, Novellino E, La Colla P, Sanna G, Loddo R..  (2004)  Antitumor agents. 3. Design, synthesis, and biological evaluation of new pyridoisoquinolindione and dihydrothienoquinolindione derivatives with potent cytotoxic activity.,  47  (4): [PMID:14761187] [10.1021/jm030918b]

Source

Source(1):

• Scientific Literature