ID: ALA5169766

Max Phase: Preclinical

Molecular Formula: C15H14N4OS

Molecular Weight: 298.37

Representations

Canonical SMILES:  N#CN1CC[C@H](C(=O)Nc2ncc(-c3ccccc3)s2)C1

Standard InChI:  InChI=1S/C15H14N4OS/c16-10-19-7-6-12(9-19)14(20)18-15-17-8-13(21-15)11-4-2-1-3-5-11/h1-5,8,12H,6-7,9H2,(H,17,18,20)/t12-/m0/s1

Standard InChI Key:  DPOQOSJMDTZFOR-LBPRGKRZSA-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: 298.37

Molecular Weight (Monoisotopic): 298.0888

AlogP: 2.55

#Rotatable Bonds: 3

Polar Surface Area: 69.02

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.96

CX Basic pKa:

CX LogP: 2.38

CX LogD: 2.28

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.88

Np Likeness Score: -1.77

References

1. Panyain N, Godinat A, Thawani AR, Lachiondo-Ortega S, Mason K, Elkhalifa S, Smith LM, Harrigan JA, Tate EW..  (2021)  Activity-based protein profiling reveals deubiquitinase and aldehyde dehydrogenase targets of a cyanopyrrolidine probe.,  12  (11.0): [PMID:34820624] [10.1039/D1MD00218J]

Source

Source(1):

• Scientific Literature