ID: ALA5280930

Max Phase: Preclinical

Molecular Formula: C15H19N3O3S

Molecular Weight: 321.40

Representations

Canonical SMILES:  Cc1ccc(C2=NC3(CCN(S(C)(=O)=O)CC3)NC2=O)cc1

Standard InChI:  InChI=1S/C15H19N3O3S/c1-11-3-5-12(6-4-11)13-14(19)17-15(16-13)7-9-18(10-8-15)22(2,20)21/h3-6H,7-10H2,1-2H3,(H,17,19)

Standard InChI Key:  LNGYMRIIRWWFDF-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: 321.40

Molecular Weight (Monoisotopic): 321.1147

AlogP: 0.67

#Rotatable Bonds: 2

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: 10.32

CX Basic pKa: 0.42

CX LogP: 1.16

CX LogD: 1.15

Aromatic Rings: 1

Heavy Atoms: 22

QED Weighted: 0.87

Np Likeness Score: -1.07

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