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

ID: ALA4559531

PubChem CID: 155558083

Max Phase: Preclinical

Molecular Formula: C27H28ClN7O3

Molecular Weight: 534.02

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)(C)NC(=O)N1CC(Cn2nc(C(=O)Nc3ccc(-c4ccc(=O)[nH]n4)c(Cl)c3)c3ccccc32)C1

Standard InChI:  InChI=1S/C27H28ClN7O3/c1-27(2,3)30-26(38)34-13-16(14-34)15-35-22-7-5-4-6-19(22)24(33-35)25(37)29-17-8-9-18(20(28)12-17)21-10-11-23(36)32-31-21/h4-12,16H,13-15H2,1-3H3,(H,29,37)(H,30,38)(H,32,36)

Standard InChI Key:  VKTHNGMMHIFEOQ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    4.6604   -4.5116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9518   -4.1063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9553   -6.5587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2459   -6.9665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6559   -2.8784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6534   -2.0612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6531   -4.9651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4703   -4.9694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0448   -5.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6257   -4.9754    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0510   -4.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8477   -5.6897    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8553   -4.2743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4353   -6.3952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8401   -7.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6181   -6.3908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2202   -7.1814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9543   -9.0097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5375   -5.7427    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
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 28 30  1  0
 30 31  1  0
 30 32  2  0
 31 33  1  0
 33 34  1  0
 33 35  1  0
 33 36  1  0
 10 37  2  0
  2 38  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4559531

   ---

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: 534.02

Molecular Weight (Monoisotopic): 533.1942

AlogP: 4.13

#Rotatable Bonds: 5

Polar Surface Area: 125.01

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.34

CX Basic pKa: ┄

CX LogP: 2.96

CX LogD: 2.96

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.36

Np Likeness Score: -1.85

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