ID: ALA5173945

Max Phase: Preclinical

Molecular Formula: C16H16ClN5O3

Molecular Weight: 361.79

Representations

Canonical SMILES:  COc1ccc(-c2ocnc2C(=O)NCCCn2cncn2)cc1Cl

Standard InChI:  InChI=1S/C16H16ClN5O3/c1-24-13-4-3-11(7-12(13)17)15-14(20-10-25-15)16(23)19-5-2-6-22-9-18-8-21-22/h3-4,7-10H,2,5-6H2,1H3,(H,19,23)

Standard InChI Key:  RQFYFNAGNBUGFC-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: Yes

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 361.79

Molecular Weight (Monoisotopic): 361.0942

AlogP: 2.42

#Rotatable Bonds: 7

Polar Surface Area: 95.07

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.40

CX Basic pKa: 2.29

CX LogP: 0.99

CX LogD: 0.99

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.65

Np Likeness Score: -1.73

References

1. Xie Z, Yang X, Duan Y, Han J, Liao C..  (2021)  Small-Molecule Kinase Inhibitors for the Treatment of Nononcologic Diseases.,  64  (3.0): [PMID:33481605] [10.1021/acs.jmedchem.0c01511]

2. Chen Z, Haider A, Chen J, Xiao Z, Gobbi L, Honer M, Grether U, Arnold SE, Josephson L, Liang SH..  (2021)  The Repertoire of Small-Molecule PET Probes for Neuroinflammation Imaging: Challenges and Opportunities beyond TSPO.,  64  (24.0): [PMID:34905377] [10.1021/acs.jmedchem.1c01571]

Source

Source(1):

• Scientific Literature