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

ID: ALA4868222

PubChem CID: 164624626

Max Phase: Preclinical

Molecular Formula: C29H32ClF2N7O3

Molecular Weight: 600.07

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C29H32ClF2N7O3/c30-23-17-34-29(36-21-14-18(31)13-19(32)15-21)37-26(23)39-11-4-5-25(39)28(42)35-20-6-7-24(38-9-2-1-3-10-38)22(16-20)27(41)33-8-12-40/h6-7,13-17,25,40H,1-5,8-12H2,(H,33,41)(H,35,42)(H,34,36,37)/t25-/m0/s1

Standard InChI Key:  ALZBQLSWJSFHDE-VWLOTQADSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4868222

   ---

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: 600.07

Molecular Weight (Monoisotopic): 599.2223

AlogP: 4.47

#Rotatable Bonds: 9

Polar Surface Area: 122.72

Molecular Species: NEUTRAL

HBA: 8

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.06

CX Basic pKa: 4.41

CX LogP: 4.63

CX LogD: 4.63

Aromatic Rings: 3

Heavy Atoms: 42

QED Weighted: 0.28

Np Likeness Score: -1.66

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