ID: ALA5278742

Max Phase: Preclinical

Molecular Formula: C20H20BrN3O3S

Molecular Weight: 462.37

Representations

Canonical SMILES:  O=C1NC2(CCN(S(=O)(=O)Cc3ccccc3)CC2)N=C1c1ccc(Br)cc1

Standard InChI:  InChI=1S/C20H20BrN3O3S/c21-17-8-6-16(7-9-17)18-19(25)23-20(22-18)10-12-24(13-11-20)28(26,27)14-15-4-2-1-3-5-15/h1-9H,10-14H2,(H,23,25)

Standard InChI Key:  PYOPNNNPMJIIQA-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: 462.37

Molecular Weight (Monoisotopic): 461.0409

AlogP: 2.69

#Rotatable Bonds: 4

Polar Surface Area: 78.84

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.06

CX Basic pKa:

CX LogP: 3.29

CX LogD: 3.29

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.76

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