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

ID: ALA4848423

PubChem CID: 164614384

Max Phase: Preclinical

Molecular Formula: C28H30ClF2N7O2S

Molecular Weight: 602.11

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN(C)c1ccc(NC(=O)[C@@H]2CCCN2c2nc(Nc3cc(F)cc(F)c3)ncc2Cl)cc1C(=O)N1CCSCC1

Standard InChI:  InChI=1S/C28H30ClF2N7O2S/c1-36(2)23-6-5-19(15-21(23)27(40)37-8-10-41-11-9-37)33-26(39)24-4-3-7-38(24)25-22(29)16-32-28(35-25)34-20-13-17(30)12-18(31)14-20/h5-6,12-16,24H,3-4,7-11H2,1-2H3,(H,33,39)(H,32,34,35)/t24-/m0/s1

Standard InChI Key:  FJFRBABXTZYHSM-DEOSSOPVSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4848423

   ---

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: 602.11

Molecular Weight (Monoisotopic): 601.1838

AlogP: 5.01

#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: 3.83

CX LogP: 5.06

CX LogD: 5.06

Aromatic Rings: 3

Heavy Atoms: 41

QED Weighted: 0.39

Np Likeness Score: -1.93

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