N-(4-methoxy-2-((5-methylpyridin-2-yl)carbamoyl)phenyl)-5-methyl-4,5,6,7-tetrahydrothiazolo[5,4-c]pyridine-2-carboxamide

ID: ALA4469308

PubChem CID: 155533619

Max Phase: Preclinical

Molecular Formula: C22H23N5O3S

Molecular Weight: 437.53

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(NC(=O)c2nc3c(s2)CN(C)CC3)c(C(=O)Nc2ccc(C)cn2)c1

Standard InChI:  InChI=1S/C22H23N5O3S/c1-13-4-7-19(23-11-13)26-20(28)15-10-14(30-3)5-6-16(15)24-21(29)22-25-17-8-9-27(2)12-18(17)31-22/h4-7,10-11H,8-9,12H2,1-3H3,(H,24,29)(H,23,26,28)

Standard InChI Key:  OOSFXPQKGFCWRC-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    7.3392   -2.6257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0469   -3.0350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7525   -2.6244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7499   -1.8063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4555   -1.3942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 28 31  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4469308

   ---

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: 437.53

Molecular Weight (Monoisotopic): 437.1522

AlogP: 3.35

#Rotatable Bonds: 5

Polar Surface Area: 96.45

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.88

CX Basic pKa: 6.25

CX LogP: 3.07

CX LogD: 3.04

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.64

Np Likeness Score: -1.82

References

1. Xing J, Yang L, Zhou J, Zhang H..  (2018)  Design, synthesis and biological evaluation of anthranilamide derivatives as potential factor Xa (fXa) inhibitors.,  26  (23-24): [PMID:30446438] [10.1016/j.bmc.2018.09.012]

Source

Source(1):

• Scientific Literature