N-((2-(2-azaspiro[4.4]nonan-2-ylmethyl)-1H-indol-6-yl)methyl)-4-oxo-4H-pyrido[1,2-a]pyrimidine-2-carboxamide

ID: ALA5094900

Chembl Id: CHEMBL5094900

PubChem CID: 156461722

Max Phase: Preclinical

Molecular Formula: C27H29N5O2

Molecular Weight: 455.56

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(NCc1ccc2cc(CN3CCC4(CCCC4)C3)[nH]c2c1)c1cc(=O)n2ccccc2n1

Standard InChI:  InChI=1S/C27H29N5O2/c33-25-15-23(30-24-5-1-4-11-32(24)25)26(34)28-16-19-6-7-20-14-21(29-22(20)13-19)17-31-12-10-27(18-31)8-2-3-9-27/h1,4-7,11,13-15,29H,2-3,8-10,12,16-18H2,(H,28,34)

Standard InChI Key:  WHSKIJZPUYQDLY-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5094900

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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: 455.56

Molecular Weight (Monoisotopic): 455.2321

AlogP: 3.87

#Rotatable Bonds: 5

Polar Surface Area: 82.50

Molecular Species: BASE

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.64

CX Basic pKa: 9.03

CX LogP: 2.84

CX LogD: 1.20

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.48

Np Likeness Score: -1.55

References

1.  (2021)  Polyheterocyclic compounds as mettl3 inhibitors, 

Source

Source(1):

• Patent Bioactivity Data