ID: ALA2228434

Max Phase: Preclinical

Molecular Formula: C27H28ClN7O4S

Molecular Weight: 582.09

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)(C)N(C(=O)c1ccccc1)N(SN1CCN(Cc2ccc(Cl)nc2)/C1=N/[N+](=O)[O-])C(=O)c1ccccc1

Standard InChI:  InChI=1S/C27H28ClN7O4S/c1-27(2,3)33(24(36)21-10-6-4-7-11-21)34(25(37)22-12-8-5-9-13-22)40-32-17-16-31(26(32)30-35(38)39)19-20-14-15-23(28)29-18-20/h4-15,18H,16-17,19H2,1-3H3/b30-26-

Standard InChI Key:  AMFPOMMXRGRGET-BXVZCJGGSA-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: 582.09

Molecular Weight (Monoisotopic): 581.1612

AlogP: 4.96

#Rotatable Bonds: 7

Polar Surface Area: 115.49

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.82

CX LogD: 4.82

Aromatic Rings: 3

Heavy Atoms: 40

QED Weighted: 0.17

Np Likeness Score: -0.80

References

1. Shang J, Sun R, Li Y, Huang R, Bi F, Wang Q..  (2010)  Synthesis and insecticidal evaluation of N-tert-butyl-N'-thio[1-(6-chloro-3-pyridylmethyl)-2-nitroiminoimidazolidine]-N,N'-diacylhydrazines.,  58  (3): [PMID:20041716] [10.1021/jf903642s]

Source

Source(1):

• Scientific Literature