1-(1-(tert-butylcarbamoyl)piperidin-4-yl)-N-(3-chloro-4-(4-methyl-6-oxo-1,6-dihydropyridazin-3-yl)phenyl)-1H-indazole-3-carboxamide

ID: ALA4518970

PubChem CID: 155541623

Max Phase: Preclinical

Molecular Formula: C29H32ClN7O3

Molecular Weight: 562.07

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cc(=O)[nH]nc1-c1ccc(NC(=O)c2nn(C3CCN(C(=O)NC(C)(C)C)CC3)c3ccccc23)cc1Cl

Standard InChI:  InChI=1S/C29H32ClN7O3/c1-17-15-24(38)33-34-25(17)20-10-9-18(16-22(20)30)31-27(39)26-21-7-5-6-8-23(21)37(35-26)19-11-13-36(14-12-19)28(40)32-29(2,3)4/h5-10,15-16,19H,11-14H2,1-4H3,(H,31,39)(H,32,40)(H,33,38)

Standard InChI Key:  ALBLEYGPSIYNJJ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   28.1688   -9.4100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   30.4564   -6.0649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   31.6523   -8.1908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.8845   -7.4943    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  8 40  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4518970

   ---

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: 562.07

Molecular Weight (Monoisotopic): 561.2255

AlogP: 5.15

#Rotatable Bonds: 4

Polar Surface Area: 125.01

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 10.62

CX Basic pKa: ┄

CX LogP: 3.48

CX LogD: 3.48

Aromatic Rings: 4

Heavy Atoms: 40

QED Weighted: 0.32

Np Likeness Score: -1.68

References

1. O'Malley DP, Ahuja V, Fink B, Cao C, Wang C, Swanson J, Wee S, Gavai AV, Tokarski J, Critton D, Paiva AA, Johnson BM, Szapiel N, Xie D..  (2019)  Discovery of Pyridazinone and Pyrazolo[1,5-a]pyridine Inhibitors of C-Terminal Src Kinase.,  10  (10): [PMID:31620238] [10.1021/acsmedchemlett.9b00354]

Source

Source(1):

• Scientific Literature