ID: ALA484385

Max Phase: Preclinical

Molecular Formula: C12H11N5O

Molecular Weight: 241.25

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cccc(Nc2ncnc3[nH]cnc23)c1

Standard InChI:  InChI=1S/C12H11N5O/c1-18-9-4-2-3-8(5-9)17-12-10-11(14-6-13-10)15-7-16-12/h2-7H,1H3,(H2,13,14,15,16,17)

Standard InChI Key:  AXPCHVXFDHPTBW-UHFFFAOYSA-N

Molecule Features

Natural Product: Yes

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: 241.25

Molecular Weight (Monoisotopic): 241.0964

AlogP: 2.11

#Rotatable Bonds: 3

Polar Surface Area: 75.72

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.81

CX Basic pKa: 2.61

CX LogP: 1.58

CX LogD: 1.58

Aromatic Rings: 3

Heavy Atoms: 18

QED Weighted: 0.73

Np Likeness Score: -1.19

References

1. Zatloukal M, Gemrotová M, Dolezal K, Havlícek L, Spíchal L, Strnad M..  (2008)  Novel potent inhibitors of A. thaliana cytokinin oxidase/dehydrogenase.,  16  (20): [PMID:18818088] [10.1016/j.bmc.2008.09.008]

2. PubChem BioAssay data set, 

3. Wang X, Han C, Wu K, Luo L, Wang Y, Du X, He Q, Ye F..  (2018)  Design, synthesis and ability of non-gold complexed substituted purine derivatives to inhibit LPS-induced inflammatory response.,  149  [PMID:29494841] [10.1016/j.ejmech.2018.02.018]

Source

Source(2):

• Scientific Literature
• PubChem BioAssays