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

ID: ALA4854103

PubChem CID: 163409046

Max Phase: Preclinical

Molecular Formula: C31H35ClF2N8O2S

Molecular Weight: 657.19

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN1CCN(c2ccc(NC(=O)[C@@H]3CCCN3c3nc(Nc4cc(F)cc(F)c4)ncc3Cl)cc2C(=O)N2CCSCC2)CC1

Standard InChI:  InChI=1S/C31H35ClF2N8O2S/c1-39-7-9-40(10-8-39)26-5-4-22(18-24(26)30(44)41-11-13-45-14-12-41)36-29(43)27-3-2-6-42(27)28-25(32)19-35-31(38-28)37-23-16-20(33)15-21(34)17-23/h4-5,15-19,27H,2-3,6-14H2,1H3,(H,36,43)(H,35,37,38)/t27-/m0/s1

Standard InChI Key:  NZIBMWIIYQHEQI-MHZLTWQESA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4854103

   ---

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: 657.19

Molecular Weight (Monoisotopic): 656.2260

AlogP: 4.70

#Rotatable Bonds: 7

Polar Surface Area: 96.94

Molecular Species: NEUTRAL

HBA: 9

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: 4.90

CX LogD: 4.52

Aromatic Rings: 3

Heavy Atoms: 45

QED Weighted: 0.38

Np Likeness Score: -1.89

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