ID: ALA4462000

Max Phase: Preclinical

Molecular Formula: C21H29Cl2N3O

Molecular Weight: 410.39

Molecule Type: Unknown

Representations

Canonical SMILES:  CN1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@H]2[C@@H]1CCC[C@@H]2N1CCCC1

Standard InChI:  InChI=1S/C21H29Cl2N3O/c1-24-11-12-26(20(27)14-15-7-8-16(22)17(23)13-15)21-18(24)5-4-6-19(21)25-9-2-3-10-25/h7-8,13,18-19,21H,2-6,9-12,14H2,1H3/t18-,19-,21-/m0/s1

Standard InChI Key:  CQXHKVAZLJKFTQ-ZJOUEHCJSA-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: 410.39

Molecular Weight (Monoisotopic): 409.1688

AlogP: 3.70

#Rotatable Bonds: 3

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: 9.44

CX LogP: 3.76

CX LogD: 1.72

Aromatic Rings: 1

Heavy Atoms: 27

QED Weighted: 0.76

Np Likeness Score: -0.57

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