ID: ALA2287496

Max Phase: Preclinical

Molecular Formula: C17H21IN2O3

Molecular Weight: 428.27

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCc1cc(I)cc(CC)c1C1C(=O)N2CCOCCN2C1=O

Standard InChI:  InChI=1S/C17H21IN2O3/c1-3-11-9-13(18)10-12(4-2)14(11)15-16(21)19-5-7-23-8-6-20(19)17(15)22/h9-10,15H,3-8H2,1-2H3

Standard InChI Key:  QZWOZIAGQQNHMI-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: 428.27

Molecular Weight (Monoisotopic): 428.0597

AlogP: 2.12

#Rotatable Bonds: 3

Polar Surface Area: 49.85

Molecular Species: ACID

HBA: 3

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 6.19

CX Basic pKa:

CX LogP: 3.25

CX LogD: 2.01

Aromatic Rings: 1

Heavy Atoms: 23

QED Weighted: 0.55

Np Likeness Score: -0.51

References

1. Muehlebach M, Cederbaum F, Cornes D, Friedmann AA, Glock J, Hall G, Indolese AF, Kloer DP, Le Goupil G, Maetzke T, Meier H, Schneider R, Stoller A, Szczepanski H, Wendeborn S, Widmer H..  (2011)  Aryldiones incorporating a [1,4,5]oxadiazepane ring. Part 2: chemistry and biology of the cereal herbicide pinoxaden.,  67  (12): [PMID:21656896] [10.1002/ps.2204]

Source

Source(1):

• Scientific Literature