ID: ALA3357024

Max Phase: Preclinical

Molecular Formula: C23H25ClN2O3

Molecular Weight: 412.92

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCOC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cc(OC)cnc32)CC1

Standard InChI:  InChI=1S/C23H25ClN2O3/c1-3-29-23(27)26-10-8-15(9-11-26)21-20-7-6-18(24)12-16(20)4-5-17-13-19(28-2)14-25-22(17)21/h6-7,12-14H,3-5,8-11H2,1-2H3

Standard InChI Key:  XIUQXOBEGLVYPC-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: 412.92

Molecular Weight (Monoisotopic): 412.1554

AlogP: 4.90

#Rotatable Bonds: 2

Polar Surface Area: 51.66

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 3.85

CX LogP: 4.40

CX LogD: 4.40

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.70

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