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

ID: ALA4846567

PubChem CID: 164609514

Max Phase: Preclinical

Molecular Formula: C29H32ClF2N7O2

Molecular Weight: 584.07

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN(C)c1ccc(NC(=O)[C@@H]2CCCN2c2nc(Nc3cc(F)cc(F)c3)ncc2Cl)cc1C(=O)N1CCCCC1

Standard InChI:  InChI=1S/C29H32ClF2N7O2/c1-37(2)24-9-8-20(16-22(24)28(41)38-10-4-3-5-11-38)34-27(40)25-7-6-12-39(25)26-23(30)17-33-29(36-26)35-21-14-18(31)13-19(32)15-21/h8-9,13-17,25H,3-7,10-12H2,1-2H3,(H,34,40)(H,33,35,36)/t25-/m0/s1

Standard InChI Key:  WBYKZLQTZYQIBP-VWLOTQADSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4846567

   ---

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: 584.07

Molecular Weight (Monoisotopic): 583.2274

AlogP: 5.45

#Rotatable Bonds: 7

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: 3.83

CX LogP: 5.55

CX LogD: 5.55

Aromatic Rings: 3

Heavy Atoms: 41

QED Weighted: 0.38

Np Likeness Score: -1.76

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