ID: ALA2229325

Max Phase: Preclinical

Molecular Formula: C16H17N5O3

Molecular Weight: 327.34

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(/C=N/N(Cc2ccccc2)/C(N)=N/[N+](=O)[O-])cc1

Standard InChI:  InChI=1S/C16H17N5O3/c1-24-15-9-7-13(8-10-15)11-18-20(16(17)19-21(22)23)12-14-5-3-2-4-6-14/h2-11H,12H2,1H3,(H2,17,19)/b18-11+

Standard InChI Key:  DGPWPEMCOQXMQF-WOJGMQOQSA-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: 327.34

Molecular Weight (Monoisotopic): 327.1331

AlogP: 2.04

#Rotatable Bonds: 6

Polar Surface Area: 106.35

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.73

CX Basic pKa: 2.32

CX LogP: 2.43

CX LogD: 2.43

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.38

Np Likeness Score: -0.80

References

1. Su W, Zhou Y, Ma Y, Wang L, Zhang Z, Rui C, Duan H, Qin Z..  (2012)  N'-Nitro-2-hydrocarbylidenehydrazinecarboximidamides: design, synthesis, crystal structure, insecticidal activity, and structure-activity relationships.,  60  (20): [PMID:22546079] [10.1021/jf300616x]

Source

Source(1):

• Scientific Literature