ID: ALA448555

Max Phase: Preclinical

Molecular Formula: C46H50F2N6O4

Molecular Weight: 788.94

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(Nc1ccc2[nH]cc(C3CCN(CCOCCOCCN4CCC(c5c[nH]c6ccc(NC(=O)c7ccc(F)cc7)cc56)CC4)CC3)c2c1)c1ccc(F)cc1

Standard InChI:  InChI=1S/C46H50F2N6O4/c47-35-5-1-33(2-6-35)45(55)51-37-9-11-43-39(27-37)41(29-49-43)31-13-17-53(18-14-31)21-23-57-25-26-58-24-22-54-19-15-32(16-20-54)42-30-50-44-12-10-38(28-40(42)44)52-46(56)34-3-7-36(48)8-4-34/h1-12,27-32,49-50H,13-26H2,(H,51,55)(H,52,56)

Standard InChI Key:  OQTOMPQRGYCCES-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: 788.94

Molecular Weight (Monoisotopic): 788.3862

AlogP: 8.52

#Rotatable Bonds: 15

Polar Surface Area: 114.72

Molecular Species: BASE

HBA: 6

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 9.20

CX LogP: 7.32

CX LogD: 4.32

Aromatic Rings: 6

Heavy Atoms: 58

QED Weighted: 0.08

Np Likeness Score: -0.81

References

1. Choi SK, Green D, Ho A, Klein U, Marquess D, Taylor R, Turner SD..  (2008)  Designing selective, high affinity ligands of 5-HT1D receptor by covalent dimerization of 5-HT1F ligands derived from 4-fluoro-N-[3-(1-methyl-4-piperidinyl)-1H-indol-5-yl]benzamide.,  51  (12): [PMID:18507369] [10.1021/jm7011722]

Source

Source(1):

• Scientific Literature