ID: ALA5281716

Max Phase: Preclinical

Molecular Formula: C22H22BrN3O5S

Molecular Weight: 520.41

Representations

Canonical SMILES:  CCOC(=O)c1ccc(S(=O)(=O)N2CCC3(CC2)N=C(c2ccc(Br)cc2)C(=O)N3)cc1

Standard InChI:  InChI=1S/C22H22BrN3O5S/c1-2-31-21(28)16-5-9-18(10-6-16)32(29,30)26-13-11-22(12-14-26)24-19(20(27)25-22)15-3-7-17(23)8-4-15/h3-10H,2,11-14H2,1H3,(H,25,27)

Standard InChI Key:  ODJBFBRQPGMUFB-UHFFFAOYSA-N

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

Properties

Molecular Weight: 520.41

Molecular Weight (Monoisotopic): 519.0464

AlogP: 2.73

#Rotatable Bonds: 5

Polar Surface Area: 105.14

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.65

CX Basic pKa:

CX LogP: 3.89

CX LogD: 3.88

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.61

Np Likeness Score: -1.10

References

1. Bhuiyan AI, Choi AH, Ghoshal S, Adiele UA, Dana D, Choi JY, Fath KR, Talele TT, Pathak SK..  (2023)  Identification of a novel spirocyclic Nek2 inhibitor using high throughput virtual screening.,  88  [PMID:37094724] [10.1016/j.bmcl.2023.129288]

Source

Source(1):

• Scientific Literature