4-((R)-2-hydroxy-1-methylethylsulfonamido)-N-(2-((R)-2-methylmorpholino)pyrimidin-4-yl)-2-(6-azaspiro[2.5]octan-6-yl)benzamide

ID: ALA5094909

Chembl Id: CHEMBL5094909

PubChem CID: 153624856

Max Phase: Preclinical

Molecular Formula: C26H36N6O5S

Molecular Weight: 544.68

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C[C@@H]1CN(c2nccc(NC(=O)c3ccc(NS(=O)(=O)[C@H](C)CO)cc3N3CCC4(CC3)CC4)n2)CCO1

Standard InChI:  InChI=1S/C26H36N6O5S/c1-18-16-32(13-14-37-18)25-27-10-5-23(29-25)28-24(34)21-4-3-20(30-38(35,36)19(2)17-33)15-22(21)31-11-8-26(6-7-26)9-12-31/h3-5,10,15,18-19,30,33H,6-9,11-14,16-17H2,1-2H3,(H,27,28,29,34)/t18-,19-/m1/s1

Standard InChI Key:  IAHRXNBHVAZFBW-RTBURBONSA-N

Alternative Forms

1. Parent:

   

   ALA5094909

   ---

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: 544.68

Molecular Weight (Monoisotopic): 544.2468

AlogP: 2.46

#Rotatable Bonds: 8

Polar Surface Area: 136.99

Molecular Species: NEUTRAL

HBA: 9

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 8.02

CX Basic pKa: 4.82

CX LogP: 2.21

CX LogD: 2.12

Aromatic Rings: 2

Heavy Atoms: 38

QED Weighted: 0.46

Np Likeness Score: -1.32

References

1.  (2020)  Kif18a inhibitors, 

Source

Source(1):

• Patent Bioactivity Data