ID: ALA2070416

Max Phase: Preclinical

Molecular Formula: C30H29N3O4S2

Molecular Weight: 559.71

Molecule Type: Small molecule

Representations

Canonical SMILES:  NC(=O)c1ccc(Oc2ccc(/C=C3\SC(=S)N(c4ccc(OCCCN5CCCC5)cc4)C3=O)cc2)cc1

Standard InChI:  InChI=1S/C30H29N3O4S2/c31-28(34)22-6-12-26(13-7-22)37-25-10-4-21(5-11-25)20-27-29(35)33(30(38)39-27)23-8-14-24(15-9-23)36-19-3-18-32-16-1-2-17-32/h4-15,20H,1-3,16-19H2,(H2,31,34)/b27-20-

Standard InChI Key:  WUMAAYUBQASNEQ-OOAXWGSJSA-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: 559.71

Molecular Weight (Monoisotopic): 559.1599

AlogP: 5.85

#Rotatable Bonds: 10

Polar Surface Area: 85.10

Molecular Species: BASE

HBA: 7

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 9.37

CX LogP: 5.30

CX LogD: 3.34

Aromatic Rings: 3

Heavy Atoms: 39

QED Weighted: 0.19

Np Likeness Score: -1.50

References

1. Song H, Lee YS, Roh EJ, Seo JH, Oh KS, Lee BH, Han H, Shin KJ..  (2012)  Discovery of potent and selective rhodanine type IKKβ inhibitors by hit-to-lead strategy.,  22  (17): [PMID:22858099] [10.1016/j.bmcl.2012.06.088]

Source

Source(1):

• Scientific Literature