ID: ALA3758545

Max Phase: Preclinical

Molecular Formula: C19H18ClN3O3S2

Molecular Weight: 435.96

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccc(S(=O)(=O)NC(=O)Nc2nc(-c3ccc(C)c(Cl)c3)c(C)s2)cc1

Standard InChI:  InChI=1S/C19H18ClN3O3S2/c1-11-4-8-15(9-5-11)28(25,26)23-18(24)22-19-21-17(13(3)27-19)14-7-6-12(2)16(20)10-14/h4-10H,1-3H3,(H2,21,22,23,24)

Standard InChI Key:  ZYHIWKGAPILEBV-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: 435.96

Molecular Weight (Monoisotopic): 435.0478

AlogP: 4.90

#Rotatable Bonds: 4

Polar Surface Area: 88.16

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.54

CX Basic pKa:

CX LogP: 6.13

CX LogD: 5.19

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.61

Np Likeness Score: -2.09

References

1. Kumar A, Ito A, Hirohama M, Yoshida M, Zhang KY..  (2016)  Identification of new SUMO activating enzyme 1 inhibitors using virtual screening and scaffold hopping.,  26  (4): [PMID:26810265] [10.1016/j.bmcl.2016.01.030]

2.  (2013)  TASPASE1 inhibitors and their uses, 

Source

Source(2):

• Scientific Literature
• Patent Bioactivity Data