ID: ALA4519738

Max Phase: Preclinical

Molecular Formula: C22H23N3O2

Molecular Weight: 361.45

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C(N[C@@H]1C2CCN(CC2)C1Cc1cccnc1)c1cc2ccccc2o1

Standard InChI:  InChI=1S/C22H23N3O2/c26-22(20-13-17-5-1-2-6-19(17)27-20)24-21-16-7-10-25(11-8-16)18(21)12-15-4-3-9-23-14-15/h1-6,9,13-14,16,18,21H,7-8,10-12H2,(H,24,26)/t18?,21-/m1/s1

Standard InChI Key:  OXKRFEWMSWPKKV-BDPMCISCSA-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: 361.45

Molecular Weight (Monoisotopic): 361.1790

AlogP: 3.26

#Rotatable Bonds: 4

Polar Surface Area: 58.37

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 7.44

CX LogP: 2.36

CX LogD: 2.04

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.77

Np Likeness Score: -0.49

References

1. Sarasamkan J, Scheunemann M, Apaijai N, Palee S, Parichatikanond W, Arunrungvichian K, Fischer S, Chattipakorn S, Deuther-Conrad W, Schüürmann G, Brust P, Vajragupta O..  (2016)  Varying Chirality Across Nicotinic Acetylcholine Receptor Subtypes: Selective Binding of Quinuclidine Triazole Compounds.,  7  (10): [PMID:27774124] [10.1021/acsmedchemlett.6b00146]

Source

Source(1):

• Scientific Literature