US8722890, 3

ID: ALA3646210

Chembl Id: CHEMBL3646210

PubChem CID: 68620328

Max Phase: Preclinical

Molecular Formula: C27H26N6O2S

Molecular Weight: 498.61

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cccc(NC(=O)Nc2ccc(-c3csc4c(-c5cnn(C[C@H](C)O)c5)cnc(N)c34)cc2)c1

Standard InChI:  InChI=1S/C27H26N6O2S/c1-16-4-3-5-21(10-16)32-27(35)31-20-8-6-18(7-9-20)23-15-36-25-22(12-29-26(28)24(23)25)19-11-30-33(14-19)13-17(2)34/h3-12,14-15,17,34H,13H2,1-2H3,(H2,28,29)(H2,31,32,35)/t17-/m0/s1

Standard InChI Key:  VKBFHTIUXUCYRQ-KRWDZBQOSA-N

Alternative Forms

1. Parent:

   

   ALA3646210

   1-[4-[4-amino-7-[1-[(2S)-2-hydroxypropyl]pyrazol-4-yl]thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-methylphenyl)urea

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: 498.61

Molecular Weight (Monoisotopic): 498.1838

AlogP: 5.74

#Rotatable Bonds: 6

Polar Surface Area: 118.09

Molecular Species: NEUTRAL

HBA: 7

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.49

CX Basic pKa: 4.96

CX LogP: 4.50

CX LogD: 4.50

Aromatic Rings: 5

Heavy Atoms: 36

QED Weighted: 0.24

Np Likeness Score: -1.44

References

1.  (2014)  Thieno[3,2-C]pyridine kinase inhibitors with improved CYP safety profile, 

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
• BindingDB Database