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

ID: ALA4854719

PubChem CID: 164612348

Max Phase: Preclinical

Molecular Formula: C32H37ClF2N8O2

Molecular Weight: 639.15

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN1CCN(C(=O)c2cc(NC(=O)[C@@H]3CCCN3c3nc(Nc4cc(F)cc(F)c4)ncc3Cl)ccc2N2CCCCC2)CC1

Standard InChI:  InChI=1S/C32H37ClF2N8O2/c1-40-12-14-42(15-13-40)31(45)25-19-23(7-8-27(25)41-9-3-2-4-10-41)37-30(44)28-6-5-11-43(28)29-26(33)20-36-32(39-29)38-24-17-21(34)16-22(35)18-24/h7-8,16-20,28H,2-6,9-15H2,1H3,(H,37,44)(H,36,38,39)/t28-/m0/s1

Standard InChI Key:  FSQVEFNHIKVKSB-NDEPHWFRSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4854719

   ---

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: 639.15

Molecular Weight (Monoisotopic): 638.2696

AlogP: 5.14

#Rotatable Bonds: 7

Polar Surface Area: 96.94

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.06

CX Basic pKa: 6.82

CX LogP: 5.39

CX LogD: 5.29

Aromatic Rings: 3

Heavy Atoms: 45

QED Weighted: 0.37

Np Likeness Score: -1.74

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