ID: ALA3357043

Max Phase: Preclinical

Molecular Formula: C24H27ClN2O

Molecular Weight: 394.95

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1

Standard InChI:  InChI=1S/C24H27ClN2O/c1-2-3-6-22(28)27-14-11-17(12-15-27)23-21-10-9-20(25)16-19(21)8-7-18-5-4-13-26-24(18)23/h4-5,9-10,13,16H,2-3,6-8,11-12,14-15H2,1H3

Standard InChI Key:  XSNLDSYJHLYUGZ-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: 394.95

Molecular Weight (Monoisotopic): 394.1812

AlogP: 5.45

#Rotatable Bonds: 3

Polar Surface Area: 33.20

Molecular Species: NEUTRAL

HBA: 2

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 4.33

CX LogP: 5.17

CX LogD: 5.17

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.69

Np Likeness Score: -0.62

References

1. Cuboni S, Devigny C, Hoogeland B, Strasser A, Pomplun S, Hauger B, Höfner G, Wanner KT, Eder M, Buschauer A, Holsboer F, Hausch F..  (2014)  Loratadine and analogues: discovery and preliminary structure-activity relationship of inhibitors of the amino acid transporter B(0)AT2.,  57  (22): [PMID:25318072] [10.1021/jm501086v]

Source

Source(1):

• Scientific Literature