(R)-2-(5-(2-Hydroxy-1-phenylethylamino)-3-(3-methyl-1H-indazol-5-yl)pyridin-2-yl)-4-isopropylphenol

ID: ALA4102355

PubChem CID: 137659396

Max Phase: Preclinical

Molecular Formula: C30H30N4O2

Molecular Weight: 478.60

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1n[nH]c2ccc(-c3cc(N[C@@H](CO)c4ccccc4)cnc3-c3cc(C(C)C)ccc3O)cc12

Standard InChI:  InChI=1S/C30H30N4O2/c1-18(2)21-10-12-29(36)26(13-21)30-25(22-9-11-27-24(14-22)19(3)33-34-27)15-23(16-31-30)32-28(17-35)20-7-5-4-6-8-20/h4-16,18,28,32,35-36H,17H2,1-3H3,(H,33,34)/t28-/m0/s1

Standard InChI Key:  PGLVHGMGVZWTEO-NDEPHWFRSA-N

Molfile:  

     RDKit          2D

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M  END

Alternative Forms

1. Parent:

   

   ALA4102355

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 478.60

Molecular Weight (Monoisotopic): 478.2369

AlogP: 6.57

#Rotatable Bonds: 7

Polar Surface Area: 94.06

Molecular Species: NEUTRAL

HBA: 5

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.83

CX Basic pKa: 3.37

CX LogP: 5.40

CX LogD: 5.38

Aromatic Rings: 5

Heavy Atoms: 36

QED Weighted: 0.21

Np Likeness Score: -0.59

References

1. Zhu W, Chen H, Wang Y, Wang J, Peng X, Chen X, Gao Y, Li C, He Y, Ai J, Geng M, Zheng M, Liu H..  (2017)  Design, Synthesis, and Pharmacological Evaluation of Novel Multisubstituted Pyridin-3-amine Derivatives as Multitargeted Protein Kinase Inhibitors for the Treatment of Non-Small Cell Lung Cancer.,  60  (14): [PMID:28714692] [10.1021/acs.jmedchem.7b00076]

Source

Source(1):

• Scientific Literature