N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridyl]ethyl]-1-methoxy-4-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]cyclohexanecarboxamide

ID: ALA5171764

Chembl Id: CHEMBL5171764

Max Phase: Preclinical

Molecular Formula: C27H32FN9O2

Molecular Weight: 533.61

Names and Identifiers

Canonical SMILES:  COC1(C(=O)N[C@@H](C)c2ccc(-n3cc(F)cn3)nc2)CCC(c2nc(C)cc(Nc3cc(C)[nH]n3)n2)CC1

Standard InChI:  InChI=1S/C27H32FN9O2/c1-16-11-22(33-23-12-17(2)35-36-23)34-25(31-16)19-7-9-27(39-4,10-8-19)26(38)32-18(3)20-5-6-24(29-13-20)37-15-21(28)14-30-37/h5-6,11-15,18-19H,7-10H2,1-4H3,(H,32,38)(H2,31,33,34,35,36)/t18-,19?,27?/m0/s1

Standard InChI Key:  GBLBJPZSROAGMF-SIYOEGHHSA-N

Alternative Forms

1. Parent:

   

   ALA5171764

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 533.61

Molecular Weight (Monoisotopic): 533.2663

AlogP: 4.20

#Rotatable Bonds: 8

Polar Surface Area: 135.53

Molecular Species: NEUTRAL

HBA: 9

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.45

CX Basic pKa: 6.54

CX LogP: 3.65

CX LogD: 3.64

Aromatic Rings: 4

Heavy Atoms: 39

QED Weighted: 0.31

Np Likeness Score: -1.35

References

1. Saha D, Ryan KR, Lakkaniga NR, Acharya B, Garcia NG, Smith EL, Frett B..  (2021)  Targeting Rearranged during Transfection in Cancer: A Perspective on Small-Molecule Inhibitors and Their Clinical Development.,  64  (16.0): [PMID:34402300] [10.1021/acs.jmedchem.0c02167]

Source

Source(1):

• Scientific Literature