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

ID: ALA4856927

PubChem CID: 164610873

Max Phase: Preclinical

Molecular Formula: C30H32ClF2N7O3S

Molecular Weight: 644.15

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(Nc1ccc(N2CCOCC2)c(C(=O)N2CCSCC2)c1)[C@@H]1CCCN1c1nc(Nc2cc(F)cc(F)c2)ncc1Cl

Standard InChI:  InChI=1S/C30H32ClF2N7O3S/c31-24-18-34-30(36-22-15-19(32)14-20(33)16-22)37-27(24)40-5-1-2-26(40)28(41)35-21-3-4-25(38-6-10-43-11-7-38)23(17-21)29(42)39-8-12-44-13-9-39/h3-4,14-18,26H,1-2,5-13H2,(H,35,41)(H,34,36,37)/t26-/m0/s1

Standard InChI Key:  XCRKAAJDBZMKHE-SANMLTNESA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4856927

   ---

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: 644.15

Molecular Weight (Monoisotopic): 643.1944

AlogP: 4.78

#Rotatable Bonds: 7

Polar Surface Area: 102.93

Molecular Species: NEUTRAL

HBA: 9

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.06

CX Basic pKa: 2.97

CX LogP: 4.84

CX LogD: 4.84

Aromatic Rings: 3

Heavy Atoms: 44

QED Weighted: 0.38

Np Likeness Score: -1.98

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