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

ID: ALA4853874

PubChem CID: 164612299

Max Phase: Preclinical

Molecular Formula: C31H36ClF2N7O2

Molecular Weight: 612.12

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCN(CC)C(=O)c1cc(NC(=O)[C@@H]2CCCN2c2nc(Nc3cc(F)cc(F)c3)ncc2Cl)ccc1N1CCCCC1

Standard InChI:  InChI=1S/C31H36ClF2N7O2/c1-3-39(4-2)30(43)24-18-22(10-11-26(24)40-12-6-5-7-13-40)36-29(42)27-9-8-14-41(27)28-25(32)19-35-31(38-28)37-23-16-20(33)15-21(34)17-23/h10-11,15-19,27H,3-9,12-14H2,1-2H3,(H,36,42)(H,35,37,38)/t27-/m0/s1

Standard InChI Key:  SVDMTCQJEQCHAR-MHZLTWQESA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4853874

   ---

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: 612.12

Molecular Weight (Monoisotopic): 611.2587

AlogP: 6.23

#Rotatable Bonds: 9

Polar Surface Area: 93.70

Molecular Species: NEUTRAL

HBA: 7

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: 6.26

CX LogD: 6.26

Aromatic Rings: 3

Heavy Atoms: 43

QED Weighted: 0.30

Np Likeness Score: -1.82

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