ID: ALA3613465

Max Phase: Preclinical

Molecular Formula: C22H15N5O3S

Molecular Weight: 429.46

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)/C=C\C(=O)c1cc(C(=O)Nc2nnc(-c3ccncc3)s2)c2ccccc2n1

Standard InChI:  InChI=1S/C22H15N5O3S/c1-13(28)6-7-19(29)18-12-16(15-4-2-3-5-17(15)24-18)20(30)25-22-27-26-21(31-22)14-8-10-23-11-9-14/h2-12H,1H3,(H,25,27,30)/b7-6-

Standard InChI Key:  HJOUTBMLNFVQDG-SREVYHEPSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 429.46

Molecular Weight (Monoisotopic): 429.0896

AlogP: 3.73

#Rotatable Bonds: 6

Polar Surface Area: 114.80

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.54

CX Basic pKa: 2.98

CX LogP: 2.94

CX LogD: 2.72

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.37

Np Likeness Score: -1.29

References

1. Olson ME, Abate-Pella D, Perkins AL, Li M, Carpenter MA, Rathore A, Harris RS, Harki DA..  (2015)  Oxidative Reactivities of 2-Furylquinolines: Ubiquitous Scaffolds in Common High-Throughput Screening Libraries.,  58  (18): [PMID:26358009] [10.1021/acs.jmedchem.5b00930]

2. Olson ME, Abate-Pella D, Perkins AL, Li M, Carpenter MA, Rathore A, Harris RS, Harki DA..  (2015)  Oxidative Reactivities of 2-Furylquinolines: Ubiquitous Scaffolds in Common High-Throughput Screening Libraries.,  58  (18): [PMID:26358009] [10.1021/acs.jmedchem.5b00930]

3. Olson ME, Abate-Pella D, Perkins AL, Li M, Carpenter MA, Rathore A, Harris RS, Harki DA..  (2015)  Oxidative Reactivities of 2-Furylquinolines: Ubiquitous Scaffolds in Common High-Throughput Screening Libraries.,  58  (18): [PMID:26358009] [10.1021/acs.jmedchem.5b00930]

Source

Source(1):

• Scientific Literature