ID: ALA3408298

Max Phase: Preclinical

Molecular Formula: C11H11ClIN5

Molecular Weight: 375.60

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC1CC/C(=N\c2cc(N=[N+]=[N-])c(I)cc2Cl)N1

Standard InChI:  InChI=1S/C11H11ClIN5/c1-6-2-3-11(15-6)16-9-5-10(17-18-14)8(13)4-7(9)12/h4-6H,2-3H2,1H3,(H,15,16)

Standard InChI Key:  NSSBSDABEQYASL-UHFFFAOYSA-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: 375.60

Molecular Weight (Monoisotopic): 374.9748

AlogP: 4.69

#Rotatable Bonds: 2

Polar Surface Area: 73.15

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 5.72

CX LogP: 3.96

CX LogD: 3.84

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.35

Np Likeness Score: -0.39

References

1. Gasparik V, Greney H, Schann S, Feldman J, Fellmann L, Ehrhardt JD, Bousquet P..  (2015)  Synthesis and biological evaluation of 2-aryliminopyrrolidines as selective ligands for I1 imidazoline receptors: discovery of new sympatho-inhibitory hypotensive agents with potential beneficial effects in metabolic syndrome.,  58  (2): [PMID:25521963] [10.1021/jm501456p]

Source

Source(1):

• Scientific Literature