ID: ALA2431021

Max Phase: Preclinical

Molecular Formula: C15H14Br2N2O5S

Molecular Weight: 494.16

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(CNS(=O)(=O)c1ccc(OCc2cc(Br)cc(Br)c2)cc1)NO

Standard InChI:  InChI=1S/C15H14Br2N2O5S/c16-11-5-10(6-12(17)7-11)9-24-13-1-3-14(4-2-13)25(22,23)18-8-15(20)19-21/h1-7,18,21H,8-9H2,(H,19,20)

Standard InChI Key:  VONWNPCXOBRHMT-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: 494.16

Molecular Weight (Monoisotopic): 491.8990

AlogP: 2.57

#Rotatable Bonds: 7

Polar Surface Area: 104.73

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.74

CX Basic pKa:

CX LogP: 2.58

CX LogD: 2.56

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.41

Np Likeness Score: -1.15

References

1. Nuti E, Casalini F, Santamaria S, Fabbi M, Carbotti G, Ferrini S, Marinelli L, La Pietra V, Novellino E, Camodeca C, Orlandini E, Nencetti S, Rossello A..  (2013)  Selective arylsulfonamide inhibitors of ADAM-17: hit optimization and activity in ovarian cancer cell models.,  56  (20): [PMID:24044434] [10.1021/jm4011753]

Source

Source(1):

• Scientific Literature