(R)-4-(ethylsulfonamido)-N-(4-methyl-6-(2-methylmorpholino)pyridin-2-yl)-2-(6-azaspiro[2.5]octan-6-yl)benzamide

ID: ALA5094911

Chembl Id: CHEMBL5094911

PubChem CID: 153625248

Max Phase: Preclinical

Molecular Formula: C27H37N5O4S

Molecular Weight: 527.69

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCS(=O)(=O)Nc1ccc(C(=O)Nc2cc(C)cc(N3CCO[C@H](C)C3)n2)c(N2CCC3(CC2)CC3)c1

Standard InChI:  InChI=1S/C27H37N5O4S/c1-4-37(34,35)30-21-5-6-22(23(17-21)31-11-9-27(7-8-27)10-12-31)26(33)29-24-15-19(2)16-25(28-24)32-13-14-36-20(3)18-32/h5-6,15-17,20,30H,4,7-14,18H2,1-3H3,(H,28,29,33)/t20-/m1/s1

Standard InChI Key:  HNUIKSXDVIDCIF-HXUWFJFHSA-N

Alternative Forms

1. Parent:

   

   ALA5094911

   ---

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: 527.69

Molecular Weight (Monoisotopic): 527.2566

AlogP: 4.01

#Rotatable Bonds: 7

Polar Surface Area: 103.87

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.99

CX Basic pKa: 4.95

CX LogP: 3.82

CX LogD: 3.81

Aromatic Rings: 2

Heavy Atoms: 37

QED Weighted: 0.56

Np Likeness Score: -1.71

References

1.  (2020)  Kif18a inhibitors, 

Source

Source(1):

• Patent Bioactivity Data