ID: ALA2011589

Max Phase: Preclinical

Molecular Formula: C35H44N6O

Molecular Weight: 564.78

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1c(N2CCN(C)CC2)nc2ccccc2c1C(=O)NCCCCCCNc1c2c(nc3ccccc13)CCCC2

Standard InChI:  InChI=1S/C35H44N6O/c1-25-32(26-13-5-8-16-29(26)39-34(25)41-23-21-40(2)22-24-41)35(42)37-20-12-4-3-11-19-36-33-27-14-6-9-17-30(27)38-31-18-10-7-15-28(31)33/h5-6,8-9,13-14,16-17H,3-4,7,10-12,15,18-24H2,1-2H3,(H,36,38)(H,37,42)

Standard InChI Key:  KDTJORYHBNCAEH-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: 564.78

Molecular Weight (Monoisotopic): 564.3577

AlogP: 6.12

#Rotatable Bonds: 10

Polar Surface Area: 73.39

Molecular Species: BASE

HBA: 6

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 8.91

CX LogP: 6.49

CX LogD: 4.80

Aromatic Rings: 4

Heavy Atoms: 42

QED Weighted: 0.23

Np Likeness Score: -0.91

References

1. Cappelli A, Manini M, Paolino M, Gallelli A, Anzini M, Mennuni L, Del Cadia M, De Rienzo F, Menziani MC, Vomero S..  (2011)  Bivalent Ligands for the Serotonin 5-HT3 Receptor.,  2  (8): [PMID:24900351] [10.1021/ml2000388]

Source

Source(1):

• Scientific Literature