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

ID: ALA4875912

PubChem CID: 164628504

Max Phase: Preclinical

Molecular Formula: C32H36ClF2N7O2

Molecular Weight: 624.14

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C32H36ClF2N7O2/c33-26-20-36-32(38-24-17-21(34)16-22(35)18-24)39-29(26)42-15-7-8-28(42)30(43)37-23-9-10-27(40-11-3-1-4-12-40)25(19-23)31(44)41-13-5-2-6-14-41/h9-10,16-20,28H,1-8,11-15H2,(H,37,43)(H,36,38,39)/t28-/m0/s1

Standard InChI Key:  KCRHIVPVIQUOKE-NDEPHWFRSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4875912

   ---

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: 624.14

Molecular Weight (Monoisotopic): 623.2587

AlogP: 6.38

#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: 4.40

CX LogP: 6.40

CX LogD: 6.40

Aromatic Rings: 3

Heavy Atoms: 44

QED Weighted: 0.32

Np Likeness Score: -1.68

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