ID: ALA2228431

Max Phase: Preclinical

Molecular Formula: C29H32ClN7O4S

Molecular Weight: 610.14

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cc(C)cc(C(=O)N(N(SN2CCN(Cc3ccc(Cl)nc3)/C2=N/[N+](=O)[O-])C(=O)c2ccccc2)C(C)(C)C)c1

Standard InChI:  InChI=1S/C29H32ClN7O4S/c1-20-15-21(2)17-24(16-20)26(38)35(29(3,4)5)36(27(39)23-9-7-6-8-10-23)42-34-14-13-33(28(34)32-37(40)41)19-22-11-12-25(30)31-18-22/h6-12,15-18H,13-14,19H2,1-5H3/b32-28-

Standard InChI Key:  IKMQVYMONHHZNH-BLCKFSMSSA-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: 610.14

Molecular Weight (Monoisotopic): 609.1925

AlogP: 5.58

#Rotatable Bonds: 7

Polar Surface Area: 115.49

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 3

CX Acidic pKa:

CX Basic pKa:

CX LogP: 5.85

CX LogD: 5.85

Aromatic Rings: 3

Heavy Atoms: 42

QED Weighted: 0.15

Np Likeness Score: -0.90

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