ID: ALA2408560

Max Phase: Preclinical

Molecular Formula: C23H21N3O5S

Molecular Weight: 451.50

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCOC1Oc2ccccc2C(=O)/C1=C/Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1

Standard InChI:  InChI=1S/C23H21N3O5S/c1-2-30-23-19(22(27)18-7-3-4-8-20(18)31-23)15-25-16-10-12-17(13-11-16)32(28,29)26-21-9-5-6-14-24-21/h3-15,23,25H,2H2,1H3,(H,24,26)/b19-15-

Standard InChI Key:  PPMZPBIRIUZHLT-CYVLTUHYSA-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: 451.50

Molecular Weight (Monoisotopic): 451.1202

AlogP: 3.82

#Rotatable Bonds: 7

Polar Surface Area: 106.62

Molecular Species: ACID

HBA: 7

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 6.20

CX Basic pKa: 0.47

CX LogP: 3.11

CX LogD: 2.33

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.53

Np Likeness Score: -0.83

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]

2. Awadallah FM, El-Waei TA, Hanna MM, Abbas SE, Ceruso M, Oz BE, Guler OO, Supuran CT..  (2015)  Synthesis, carbonic anhydrase inhibition and cytotoxic activity of novel chromone-based sulfonamide derivatives.,  96  [PMID:25912674] [10.1016/j.ejmech.2015.04.033]

Source

Source(1):

• Scientific Literature