3-((1H-pyrrolo[3,2-c]pyridin-2-yl)methylene)-5-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)indolin-2-one

ID: ALA4776545

PubChem CID: 155321377

Max Phase: Preclinical

Molecular Formula: C24H19N5O2

Molecular Weight: 409.45

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1c(-c2ccc3c(c2)/C(=C/c2cc4cnccc4[nH]2)C(=O)N3)cnc2c1NCCO2

Standard InChI:  InChI=1S/C24H19N5O2/c1-13-19(12-27-24-22(13)26-6-7-31-24)14-2-3-21-17(9-14)18(23(30)29-21)10-16-8-15-11-25-5-4-20(15)28-16/h2-5,8-12,26,28H,6-7H2,1H3,(H,29,30)/b18-10-

Standard InChI Key:  DLWLALBXXKNZFF-ZDLGFXPLSA-N

Molfile:  

 
     RDKit          2D

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   19.4981  -12.5117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.2103  -12.9226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2102  -13.7493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6365  -12.9171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.9211  -12.5092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6405  -13.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9287  -14.1585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.6399  -15.3883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3515  -14.9768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3527  -14.1531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4964  -14.1643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0657  -12.5122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.2768  -11.4354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   15.9689  -12.1082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0302  -13.5565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2234  -13.7313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6066  -13.1864    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8897  -14.4918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0681  -14.4091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8943  -13.6034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1111  -13.3528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5012  -13.9066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6797  -14.7144    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4625  -14.9613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4 17  1  0
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  6 15  1  0
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 17 18  1  0
 18 19  1  0
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 25 23  2  0
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 27 28  1  0
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 29 30  1  0
 30 31  2  0
 31 26  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4776545

   ---

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: 409.45

Molecular Weight (Monoisotopic): 409.1539

AlogP: 4.23

#Rotatable Bonds: 2

Polar Surface Area: 91.93

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.22

CX Basic pKa: 8.25

CX LogP: 2.75

CX LogD: 2.08

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.43

Np Likeness Score: -0.25

References

1. Sabnis RW..  (2021)  Novel Substituted Exomethylene-oxindoles as HPK1 Inhibitors.,  12  (5.0): [PMID:34055207] [10.1021/acsmedchemlett.1c00172]

Source

Source(1):

• Scientific Literature