ID: ALA3787319

Max Phase: Preclinical

Molecular Formula: C23H22N2O

Molecular Weight: 342.44

Molecule Type: Small molecule

Representations

Canonical SMILES:  c1ccc(Oc2ccc(CNCCc3c[nH]c4ccccc34)cc2)cc1

Standard InChI:  InChI=1S/C23H22N2O/c1-2-6-20(7-3-1)26-21-12-10-18(11-13-21)16-24-15-14-19-17-25-23-9-5-4-8-22(19)23/h1-13,17,24-25H,14-16H2

Standard InChI Key:  NTJSXZMZJOFXBE-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: 342.44

Molecular Weight (Monoisotopic): 342.1732

AlogP: 5.29

#Rotatable Bonds: 7

Polar Surface Area: 37.05

Molecular Species: BASE

HBA: 2

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 9.62

CX LogP: 5.14

CX LogD: 2.96

Aromatic Rings: 4

Heavy Atoms: 26

QED Weighted: 0.45

Np Likeness Score: -0.57

References

1. Bertamino A, Ostacolo C, Ambrosino P, Musella S, Di Sarno V, Ciaglia T, Soldovieri MV, Iraci N, Fernandez Carvajal A, de la Torre-Martinez R, Ferrer-Montiel A, Gonzalez Muniz R, Novellino E, Taglialatela M, Campiglia P, Gomez-Monterrey I..  (2016)  Tryptamine-Based Derivatives as Transient Receptor Potential Melastatin Type 8 (TRPM8) Channel Modulators.,  59  (5): [PMID:26847872] [10.1021/acs.jmedchem.5b01914]

2. Pandolfi F, D'Acierno F, Bortolami M, De Vita D, Gallo F, De Meo A, Di Santo R, Costi R, Simonetti G, Scipione L..  (2019)  Searching for new agents active against Candida albicans biofilm: A series of indole derivatives, design, synthesis and biological evaluation.,  165  [PMID:30660829] [10.1016/j.ejmech.2019.01.012]

Source

Source(1):

• Scientific Literature