ID: ALA1725279

Max Phase: Preclinical

Molecular Formula: C14H8N2O

Molecular Weight: 220.23

Molecule Type: Small molecule

Representations

Synonyms (1): SP-600125
Synonyms from Alternative Forms(1):

Canonical SMILES:  Oc1c2ccccc2c2c3c(cccc13)N=N2

Standard InChI:  InChI=1S/C14H8N2O/c17-14-9-5-2-1-4-8(9)13-12-10(14)6-3-7-11(12)15-16-13/h1-7,17H

Standard InChI Key:  KRIUNPBAQZGFQA-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: 220.23

Molecular Weight (Monoisotopic): 220.0637

AlogP: 4.43

#Rotatable Bonds: 0

Polar Surface Area: 44.95

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.14

CX Basic pKa:

CX LogP: 4.08

CX LogD: 3.64

Aromatic Rings: 3

Heavy Atoms: 17

QED Weighted: 0.44

Np Likeness Score: 0.27

References

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Source

Source(2):

• Scientific Literature
• PubChem BioAssays