1-Oxo-6-thiomorpholino-1H-phenalene-2,3-dicarbonitrile

ID: ALA4848284

Chembl Id: CHEMBL4848284

PubChem CID: 71724639

Max Phase: Preclinical

Molecular Formula: C19H13N3OS

Molecular Weight: 331.40

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  N#CC1=C(C#N)c2ccc(N3CCSCC3)c3cccc(c23)C1=O

Standard InChI:  InChI=1S/C19H13N3OS/c20-10-15-12-4-5-17(22-6-8-24-9-7-22)13-2-1-3-14(18(12)13)19(23)16(15)11-21/h1-5H,6-9H2

Standard InChI Key:  QHLRHJLFVYIFBN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4848284

   3-Oxo-7-thiomorpholin-4-ylphenalene-1,2-dicarbonitrile

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 331.40

Molecular Weight (Monoisotopic): 331.0779

AlogP: 3.39

#Rotatable Bonds: 1

Polar Surface Area: 67.89

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.75

CX LogP: 2.90

CX LogD: 2.90

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.80

Np Likeness Score: -1.06

References

1. Wang Z, Song T, Guo Z, Uwituze LB, Guo Y, Zhang H, Wang H, Zhang X, Pan H, Ji T, Yin F, Zhou S, Dai J, Zhang Z..  (2021)  A novel Hsp70 inhibitor specifically targeting the cancer-related Hsp70-Bim protein-protein interaction.,  220  [PMID:33906046] [10.1016/j.ejmech.2021.113452]

2. Negi A, Murphy PV..  (2021)  Development of Mcl-1 inhibitors for cancer therapy.,  210  [PMID:33333396] [10.1016/j.ejmech.2020.113038]

Source

Source(1):

• Scientific Literature