SID103904321

ID: ALA1997822

Chembl Id: CHEMBL1997822

Cas Number: 845872-33-5

PubChem CID: 18450667

Max Phase: Preclinical

Molecular Formula: C23H19N3O2S2

Molecular Weight: 433.56

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc2cc(-c3csc4c(-c5cccc(S(C)(=O)=O)c5)cnc(N)c34)ccc2[nH]1

Standard InChI:  InChI=1S/C23H19N3O2S2/c1-13-8-16-9-15(6-7-20(16)26-13)19-12-29-22-18(11-25-23(24)21(19)22)14-4-3-5-17(10-14)30(2,27)28/h3-12,26H,1-2H3,(H2,24,25)

Standard InChI Key:  YDWMUCKJUNLURC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1997822

   Thieno[3,2-c]pyridin-4-amine, 3-(2-methyl-1H-indol-5-yl)-7-[3-(methylsulfonyl)phenyl]-

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

Calculated Properties

Molecular Weight: 433.56

Molecular Weight (Monoisotopic): 433.0919

AlogP: 5.41

#Rotatable Bonds: 3

Polar Surface Area: 88.84

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 5.09

CX LogP: 3.83

CX LogD: 3.83

Aromatic Rings: 5

Heavy Atoms: 30

QED Weighted: 0.40

Np Likeness Score: -1.25

References

1. PubChem BioAssay data set, 

2. Wells CI, Kapadia NR, Couñago RM, Drewry DH..  (2018)  In depth analysis of kinase cross screening data to identify chemical starting points for inhibition of the Nek family of kinases.,  9  (1): [PMID:30108900] [10.1039/C7MD00510E]

Source

Source(2):

• Scientific Literature
• PubChem BioAssays