1-(1-(tert-butylcarbamoyl)piperidin-4-yl)-N-(3-chloro-4-(pyrazolo[1,5-a]pyridine-3-carboxamido)phenyl)-1H-indazole-3-carboxamide

ID: ALA4443654

PubChem CID: 155516854

Max Phase: Preclinical

Molecular Formula: C32H33ClN8O3

Molecular Weight: 613.12

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)(C)NC(=O)N1CCC(n2nc(C(=O)Nc3ccc(NC(=O)c4cnn5ccccc45)c(Cl)c3)c3ccccc32)CC1

Standard InChI:  InChI=1S/C32H33ClN8O3/c1-32(2,3)37-31(44)39-16-13-21(14-17-39)41-27-10-5-4-8-22(27)28(38-41)30(43)35-20-11-12-25(24(33)18-20)36-29(42)23-19-34-40-15-7-6-9-26(23)40/h4-12,15,18-19,21H,13-14,16-17H2,1-3H3,(H,35,43)(H,36,42)(H,37,44)

Standard InChI Key:  OROLCINTIPDVAI-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4443654

   ---

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: 613.12

Molecular Weight (Monoisotopic): 612.2364

AlogP: 5.99

#Rotatable Bonds: 5

Polar Surface Area: 125.66

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 13.83

CX Basic pKa: 0.91

CX LogP: 4.32

CX LogD: 4.32

Aromatic Rings: 5

Heavy Atoms: 44

QED Weighted: 0.22

Np Likeness Score: -1.92

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