1-(1-(3-cyano-3-methylbutanoyl)piperidin-4-yl)-N-(3-methyl-4-(pyrazolo[1,5-a]pyridine-3-carboxamido)phenyl)-1H-indazole-3-carboxamide

ID: ALA4545269

PubChem CID: 155552797

Max Phase: Preclinical

Molecular Formula: C34H34N8O3

Molecular Weight: 602.70

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cc(NC(=O)c2nn(C3CCN(C(=O)CC(C)(C)C#N)CC3)c3ccccc23)ccc1NC(=O)c1cnn2ccccc12

Standard InChI:  InChI=1S/C34H34N8O3/c1-22-18-23(11-12-27(22)38-32(44)26-20-36-41-15-7-6-9-28(26)41)37-33(45)31-25-8-4-5-10-29(25)42(39-31)24-13-16-40(17-14-24)30(43)19-34(2,3)21-35/h4-12,15,18,20,24H,13-14,16-17,19H2,1-3H3,(H,37,45)(H,38,44)

Standard InChI Key:  NQWJYXLLLYRYCZ-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4545269

   ---

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: 602.70

Molecular Weight (Monoisotopic): 602.2754

AlogP: 5.60

#Rotatable Bonds: 7

Polar Surface Area: 137.42

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 3

CX Acidic pKa: ┄

CX Basic pKa: 0.90

CX LogP: 4.27

CX LogD: 4.27

Aromatic Rings: 5

Heavy Atoms: 45

QED Weighted: 0.25

Np Likeness Score: -1.75

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