ID: ALA2070413

Max Phase: Preclinical

Molecular Formula: C31H32N4O4S2

Molecular Weight: 588.76

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN1CCN(CCCOc2ccc(N3C(=O)/C(=C/c4ccc(Oc5ccc(C(N)=O)cc5)cc4)SC3=S)cc2)CC1

Standard InChI:  InChI=1S/C31H32N4O4S2/c1-33-16-18-34(19-17-33)15-2-20-38-25-13-7-24(8-14-25)35-30(37)28(41-31(35)40)21-22-3-9-26(10-4-22)39-27-11-5-23(6-12-27)29(32)36/h3-14,21H,2,15-20H2,1H3,(H2,32,36)/b28-21-

Standard InChI Key:  LPYRYZSEMBYMFP-HFTWOUSFSA-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: 588.76

Molecular Weight (Monoisotopic): 588.1865

AlogP: 5.00

#Rotatable Bonds: 10

Polar Surface Area: 88.34

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 8.11

CX LogP: 4.74

CX LogD: 3.95

Aromatic Rings: 3

Heavy Atoms: 41

QED Weighted: 0.20

Np Likeness Score: -1.49

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]

2. Kim D, Kim YG, Seo JH, Shin KJ..  (2016)  Identification and characterization of potent, selective and metabolically stable IKKβ inhibitor.,  26  (4): [PMID:26826731] [10.1016/j.bmcl.2016.01.065]

Source

Source(1):

• Scientific Literature