ID: ALA1208862

Max Phase: Preclinical

Molecular Formula: C18H14N2O3

Molecular Weight: 306.32

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(N/N=C/c1ccc(O)c(O)c1)c1ccc2ccccc2c1

Standard InChI:  InChI=1S/C18H14N2O3/c21-16-8-5-12(9-17(16)22)11-19-20-18(23)15-7-6-13-3-1-2-4-14(13)10-15/h1-11,21-22H,(H,20,23)/b19-11+

Standard InChI Key:  AYEDDKSSHXVWOY-YBFXNURJSA-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: 306.32

Molecular Weight (Monoisotopic): 306.1004

AlogP: 3.01

#Rotatable Bonds: 3

Polar Surface Area: 81.92

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.96

CX Basic pKa: 1.67

CX LogP: 3.35

CX LogD: 3.33

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.40

Np Likeness Score: -0.81

References

1. Lee S, Jung KY, Park J, Cho JH, Kim YC, Chang S..  (2010)  Synthesis of potent chemical inhibitors of dynamin GTPase.,  20  (16): [PMID:20621477] [10.1016/j.bmcl.2010.06.092]

Source

Source(1):

• Scientific Literature