ID: ALA2408706

Max Phase: Preclinical

Molecular Formula: C23H20BrN3O5S

Molecular Weight: 530.40

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCOC1Oc2ccc(Br)cc2C(=O)/C1=C/Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1

Standard InChI:  InChI=1S/C23H20BrN3O5S/c1-2-31-23-19(22(28)18-13-15(24)6-11-20(18)32-23)14-26-16-7-9-17(10-8-16)33(29,30)27-21-5-3-4-12-25-21/h3-14,23,26H,2H2,1H3,(H,25,27)/b19-14-

Standard InChI Key:  XFKPSRXSSBKPHQ-RGEXLXHISA-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: 530.40

Molecular Weight (Monoisotopic): 529.0307

AlogP: 4.58

#Rotatable Bonds: 7

Polar Surface Area: 106.62

Molecular Species: ACID

HBA: 7

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 6.20

CX Basic pKa: 0.47

CX LogP: 3.88

CX LogD: 3.10

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.43

Np Likeness Score: -0.90

References

1. al-Rashida M, Raza R, Abbas G, Shah MS, Kostakis GE, Lecka J, Sévigny J, Muddassar M, Papatriantafyllopoulou C, Iqbal J..  (2013)  Identification of novel chromone based sulfonamides as highly potent and selective inhibitors of alkaline phosphatases.,  66  [PMID:23831808] [10.1016/j.ejmech.2013.06.015]

Source

Source(1):

• Scientific Literature