(S)-1-(5-chloro-2-((3,5-difluorophenyl)amino)pyrimidin-4-yl)-N-(3-(dimethylcarbamoyl)-4-(4-methylpiperazin-1-yl)phenyl)pyrrolidine-2-carboxamide

ID: ALA4853913

PubChem CID: 164614025

Max Phase: Preclinical

Molecular Formula: C29H33ClF2N8O2

Molecular Weight: 599.09

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN1CCN(c2ccc(NC(=O)[C@@H]3CCCN3c3nc(Nc4cc(F)cc(F)c4)ncc3Cl)cc2C(=O)N(C)C)CC1

Standard InChI:  InChI=1S/C29H33ClF2N8O2/c1-37(2)28(42)22-16-20(6-7-24(22)39-11-9-38(3)10-12-39)34-27(41)25-5-4-8-40(25)26-23(30)17-33-29(36-26)35-21-14-18(31)13-19(32)15-21/h6-7,13-17,25H,4-5,8-12H2,1-3H3,(H,34,41)(H,33,35,36)/t25-/m0/s1

Standard InChI Key:  LMJSHYFDSZRXBO-VWLOTQADSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4853913

   ---

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: 599.09

Molecular Weight (Monoisotopic): 598.2383

AlogP: 4.21

#Rotatable Bonds: 7

Polar Surface Area: 96.94

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.06

CX Basic pKa: 7.56

CX LogP: 4.54

CX LogD: 4.16

Aromatic Rings: 3

Heavy Atoms: 42

QED Weighted: 0.42

Np Likeness Score: -1.83

References

1. Li T, Li C, Yang J, Guo M, Cao Z, Wang X, Jiang N, Zhai X..  (2021)  Discovery of novel 2-phenylamino-4-prolylpyrimidine derivatives as TRK/ALK dual inhibitors with promising antitumor effects.,  47  [PMID:34534734] [10.1016/j.bmc.2021.116396]

Source

Source(1):

• Scientific Literature