ID: ALA3357027

Max Phase: Preclinical

Molecular Formula: C24H25ClN2O4

Molecular Weight: 440.93

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCOC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3ccc(C(=O)OC)nc32)CC1

Standard InChI:  InChI=1S/C24H25ClN2O4/c1-3-31-24(29)27-12-10-15(11-13-27)21-19-8-7-18(25)14-17(19)5-4-16-6-9-20(23(28)30-2)26-22(16)21/h6-9,14H,3-5,10-13H2,1-2H3

Standard InChI Key:  QCAINJLOQVFTKT-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: 440.93

Molecular Weight (Monoisotopic): 440.1503

AlogP: 4.67

#Rotatable Bonds: 2

Polar Surface Area: 68.73

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 1.44

CX LogP: 4.74

CX LogD: 4.74

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.63

Np Likeness Score: -0.64

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