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

ID: ALA4846244

PubChem CID: 164609119

Max Phase: Preclinical

Molecular Formula: C31H34ClF2N7O2S

Molecular Weight: 642.18

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(Nc1ccc(N2CCCCC2)c(C(=O)N2CCSCC2)c1)[C@@H]1CCCN1c1nc(Nc2cc(F)cc(F)c2)ncc1Cl

Standard InChI:  InChI=1S/C31H34ClF2N7O2S/c32-25-19-35-31(37-23-16-20(33)15-21(34)17-23)38-28(25)41-10-4-5-27(41)29(42)36-22-6-7-26(39-8-2-1-3-9-39)24(18-22)30(43)40-11-13-44-14-12-40/h6-7,15-19,27H,1-5,8-14H2,(H,36,42)(H,35,37,38)/t27-/m0/s1

Standard InChI Key:  ZAUMKKRYMLZVKY-MHZLTWQESA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4846244

   ---

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: 642.18

Molecular Weight (Monoisotopic): 641.2151

AlogP: 5.94

#Rotatable Bonds: 7

Polar Surface Area: 93.70

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.06

CX Basic pKa: 4.40

CX LogP: 5.91

CX LogD: 5.91

Aromatic Rings: 3

Heavy Atoms: 44

QED Weighted: 0.33

Np Likeness Score: -1.88

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