(S)-4-(1-(6-(4-fluoro-1H-pyrazol-1-yl)pyridin-3-yl)ethyl)-9-(4-methyl-6-(5-methyl-1H-pyrazol-3-ylamino)pyrimidin-2-yl)-1-oxa-4,9-diazaspiro[5.5]undecan-5-one

ID: ALA4846521

PubChem CID: 146635581

Max Phase: Preclinical

Molecular Formula: C27H31FN10O2

Molecular Weight: 546.61

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cc(Nc2cc(C)[nH]n2)nc(N2CCC3(CC2)OCCN([C@@H](C)c2ccc(-n4cc(F)cn4)nc2)C3=O)n1

Standard InChI:  InChI=1S/C27H31FN10O2/c1-17-12-22(32-23-13-18(2)34-35-23)33-26(31-17)36-8-6-27(7-9-36)25(39)37(10-11-40-27)19(3)20-4-5-24(29-14-20)38-16-21(28)15-30-38/h4-5,12-16,19H,6-11H2,1-3H3,(H2,31,32,33,34,35)/t19-/m0/s1

Standard InChI Key:  DIMALNWQSQDLJJ-IBGZPJMESA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4846521

   ---

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: 546.61

Molecular Weight (Monoisotopic): 546.2615

AlogP: 3.24

#Rotatable Bonds: 6

Polar Surface Area: 129.98

Molecular Species: NEUTRAL

HBA: 10

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.27

CX Basic pKa: 7.59

CX LogP: 2.98

CX LogD: 2.92

Aromatic Rings: 4

Heavy Atoms: 40

QED Weighted: 0.37

Np Likeness Score: -1.56

References

1. Luo Z, Wang L, Fu Z, Shuai B, Luo M, Hu G, Chen J, Sun J, Wang J, Li J, Chen S, Zhang Y..  (2021)  Discovery and optimization of selective RET inhibitors via scaffold hopping.,  47  [PMID:34058344] [10.1016/j.bmcl.2021.128149]

Source

Source(1):

• Scientific Literature