ID: ALA4102907

Max Phase: Preclinical

Molecular Formula: C11H10N2O2S3

Molecular Weight: 298.41

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[S+]([O-])c1sc(C(N)=O)c2c1-c1sncc1CC2

Standard InChI:  InChI=1S/C11H10N2O2S3/c1-18(15)11-7-6(9(16-11)10(12)14)3-2-5-4-13-17-8(5)7/h4H,2-3H2,1H3,(H2,12,14)

Standard InChI Key:  NMHAFVCOKUEFMB-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: 298.41

Molecular Weight (Monoisotopic): 297.9904

AlogP: 1.81

#Rotatable Bonds: 2

Polar Surface Area: 79.04

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.58

CX Basic pKa: 1.86

CX LogP: 0.81

CX LogD: 0.81

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.86

Np Likeness Score: -0.50

References

1. Ono K, Banno H, Okaniwa M, Hirayama T, Iwamura N, Hikichi Y, Murai S, Hasegawa M, Hasegawa Y, Yonemori K, Hata A, Aoyama K, Cary DR..  (2017)  Design and synthesis of selective CDK8/19 dual inhibitors: Discovery of 4,5-dihydrothieno[3',4':3,4]benzo[1,2-d]isothiazole derivatives.,  25  (8): [PMID:28302507] [10.1016/j.bmc.2017.02.038]

Source

Source(1):

• Scientific Literature