ID: ALA2413279

Max Phase: Preclinical

Molecular Formula: C43H62N2O4

Molecular Weight: 670.98

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1cc(CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4[C@H](O)C[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)nc2ccc(OC)cc12

Standard InChI:  InChI=1S/C43H62N2O4/c1-6-26-24-45-18-15-27(26)19-38(45)41(48)33-22-29(44-37-12-9-31(49-5)23-32(33)37)8-7-25(2)34-10-11-35-40-36(14-17-43(34,35)4)42(3)16-13-30(46)20-28(42)21-39(40)47/h6,9,12,22-23,25-28,30,34-36,38-41,46-48H,1,7-8,10-11,13-21,24H2,2-5H3/t25-,26+,27+,28+,30-,34-,35+,36+,38+,39-,40+,41-,42+,43-/m1/s1

Standard InChI Key:  LNKKBXWJACJWBS-NCWIGPOJSA-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: 670.98

Molecular Weight (Monoisotopic): 670.4710

AlogP: 7.73

#Rotatable Bonds: 8

Polar Surface Area: 86.05

Molecular Species: BASE

HBA: 6

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.91

CX Basic pKa: 8.98

CX LogP: 6.58

CX LogD: 4.99

Aromatic Rings: 2

Heavy Atoms: 49

QED Weighted: 0.25

Np Likeness Score: 1.58

References

1. Leverrier A, Bero J, Frédérich M, Quetin-Leclercq J, Palermo J..  (2013)  Antiparasitic hybrids of Cinchona alkaloids and bile acids.,  66  [PMID:23816880] [10.1016/j.ejmech.2013.06.004]

Source

Source(1):

• Scientific Literature