ID: ALA4467644

Max Phase: Preclinical

Molecular Formula: C22H31Cl2N3O

Molecular Weight: 424.42

Molecule Type: Unknown

Representations

Canonical SMILES:  CCN1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@H]2[C@@H]1CCC[C@@H]2N1CCCC1

Standard InChI:  InChI=1S/C22H31Cl2N3O/c1-2-25-12-13-27(21(28)15-16-8-9-17(23)18(24)14-16)22-19(25)6-5-7-20(22)26-10-3-4-11-26/h8-9,14,19-20,22H,2-7,10-13,15H2,1H3/t19-,20-,22-/m0/s1

Standard InChI Key:  IPKVFDXSTVEXOJ-ONTIZHBOSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 424.42

Molecular Weight (Monoisotopic): 423.1844

AlogP: 4.09

#Rotatable Bonds: 4

Polar Surface Area: 26.79

Molecular Species: BASE

HBA: 3

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.37

CX LogP: 4.12

CX LogD: 2.13

Aromatic Rings: 1

Heavy Atoms: 28

QED Weighted: 0.73

Np Likeness Score: -0.58

References

1. Tangherlini G, Kalinin DV, Schepmann D, Che T, Mykicki N, Ständer S, Loser K, Wünsch B..  (2019)  Development of Novel Quinoxaline-Based κ-Opioid Receptor Agonists for the Treatment of Neuroinflammation.,  62  (2): [PMID:30543421] [10.1021/acs.jmedchem.8b01609]

Source

Source(1):

• Scientific Literature