ID: ALA1962870

Max Phase: Preclinical

Molecular Formula: C28H32N2O2

Molecular Weight: 428.58

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccccc1N1CCN(CC2CCC(c3ccccc3)(c3ccccc3)O2)CC1

Standard InChI:  InChI=1S/C28H32N2O2/c1-31-27-15-9-8-14-26(27)30-20-18-29(19-21-30)22-25-16-17-28(32-25,23-10-4-2-5-11-23)24-12-6-3-7-13-24/h2-15,25H,16-22H2,1H3

Standard InChI Key:  DKZVZJLNJPUMKG-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: 428.58

Molecular Weight (Monoisotopic): 428.2464

AlogP: 4.94

#Rotatable Bonds: 6

Polar Surface Area: 24.94

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 7.55

CX LogP: 5.48

CX LogD: 5.10

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.56

Np Likeness Score: -0.43

References

1. Cichero E, Espinoza S, Tonelli M, Franchini S, Gerasimov AS, Sorbi C, Gainetdinov RR, Brasili L, Fossa P.  (2016)  A homology modelling-driven study leading to the discovery of the first mouse trace amine-associated receptor 5 (TAAR5) antagonists,  7  (2): [10.1039/C5MD00490J]

Source

Source(1):

• Scientific Literature