ID: ALA1208866

Max Phase: Preclinical

Molecular Formula: C18H13N3O5

Molecular Weight: 351.32

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(N/N=C/c1cc(O)ccc1[N+](=O)[O-])c1cc2ccccc2cc1O

Standard InChI:  InChI=1S/C18H13N3O5/c22-14-5-6-16(21(25)26)13(7-14)10-19-20-18(24)15-8-11-3-1-2-4-12(11)9-17(15)23/h1-10,22-23H,(H,20,24)/b19-10+

Standard InChI Key:  CJBZZTGVNGNXRD-VXLYETTFSA-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: 351.32

Molecular Weight (Monoisotopic): 351.0855

AlogP: 2.92

#Rotatable Bonds: 4

Polar Surface Area: 125.06

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 6.74

CX Basic pKa:

CX LogP: 3.94

CX LogD: 2.96

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.38

Np Likeness Score: -1.08

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