ID: ALA2413158

Max Phase: Preclinical

Molecular Formula: C42H60N2O2

Molecular Weight: 624.95

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]4CC[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)nc2ccccc12

Standard InChI:  InChI=1S/C42H60N2O2/c1-5-27-25-44-21-18-28(27)22-39(44)40(46)34-24-30(43-38-9-7-6-8-32(34)38)12-10-26(2)35-14-15-36-33-13-11-29-23-31(45)16-19-41(29,3)37(33)17-20-42(35,36)4/h5-9,24,26-29,31,33,35-37,39-40,45-46H,1,10-23,25H2,2-4H3/t26-,27+,28+,29-,31-,33+,35-,36+,37+,39+,40-,41+,42-/m1/s1

Standard InChI Key:  QZKRSGVUNAFTLB-INUCHUCXSA-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: 624.95

Molecular Weight (Monoisotopic): 624.4655

AlogP: 8.75

#Rotatable Bonds: 7

Polar Surface Area: 56.59

Molecular Species: BASE

HBA: 4

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.89

CX Basic pKa: 9.08

CX LogP: 8.05

CX LogD: 6.36

Aromatic Rings: 2

Heavy Atoms: 46

QED Weighted: 0.30

Np Likeness Score: 1.55

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