ID: ALA5270687

Max Phase: Preclinical

Molecular Formula: C43H69ClN2O4

Molecular Weight: 677.03

Representations

Canonical SMILES:  CC1(C)CCC[C@](C)([C@H]2CC[C@]3(C)[C@@H]2[C@H](O)C[C@@H]2[C@@]4(C)CC[C@H](OC(=O)CN5CCN(Cc6ccccc6)CC5)C(C)(C)[C@@H]4CC[C@]23C)O1.Cl

Standard InChI:  InChI=1S/C43H68N2O4.ClH/c1-38(2)18-12-19-43(8,49-38)31-15-21-42(7)37(31)32(46)27-34-40(5)20-17-35(39(3,4)33(40)16-22-41(34,42)6)48-36(47)29-45-25-23-44(24-26-45)28-30-13-10-9-11-14-30;/h9-11,13-14,31-35,37,46H,12,15-29H2,1-8H3;1H/t31-,32+,33-,34+,35-,37-,40-,41+,42+,43+;/m0./s1

Standard InChI Key:  ROAHVFQVRBXEOP-XXKMXQRPSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 677.03

Molecular Weight (Monoisotopic): 676.5179

AlogP: 8.11

#Rotatable Bonds: 6

Polar Surface Area: 62.24

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 7.37

CX LogP: 7.53

CX LogD: 7.25

Aromatic Rings: 1

Heavy Atoms: 49

QED Weighted: 0.31

Np Likeness Score: 1.55

References

1. Pang L, Li J, Liu Z, Quan YS, Sui HH, Jia Y, Chen F, Lee JJ, Liu P, Quan ZS, Shen QK, Guo HY..  (2022)  In vitro and in vivo biological evaluation of newly synthesized multi-target 20(R)-panaxadiol derivatives for treating Alzheimer's disease.,  244  [PMID:36306540] [10.1016/j.ejmech.2022.114825]

Source

Source(1):

• Scientific Literature