ID: ALA2385157

Max Phase: Preclinical

Molecular Formula: C11H10BrNO4

Molecular Weight: 300.11

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCOc1cc(Br)cc2c1OCC([N+](=O)[O-])=C2

Standard InChI:  InChI=1S/C11H10BrNO4/c1-2-16-10-5-8(12)3-7-4-9(13(14)15)6-17-11(7)10/h3-5H,2,6H2,1H3

Standard InChI Key:  DFCFVVZGBVDDII-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: 300.11

Molecular Weight (Monoisotopic): 298.9793

AlogP: 2.86

#Rotatable Bonds: 3

Polar Surface Area: 61.60

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 2.49

CX LogD: 2.49

Aromatic Rings: 1

Heavy Atoms: 17

QED Weighted: 0.64

Np Likeness Score: -0.50

References

1. Yin SQ, Shi M, Kong TT, Zhang CM, Han K, Cao B, Zhang Z, Du X, Tang LQ, Mao X, Liu ZP..  (2013)  Preparation of S14161 and its analogues and the discovery of 6-bromo-8-ethoxy-3-nitro-2H-chromene as a more potent antitumor agent in vitro.,  23  (11): [PMID:23601711] [10.1016/j.bmcl.2013.03.097]

2. Zhang L, Xu Z..  (2019)  Coumarin-containing hybrids and their anticancer activities.,  181  [PMID:31404864] [10.1016/j.ejmech.2019.111587]

Source

Source(1):

• Scientific Literature