ID: ALA5290372

Max Phase: Preclinical

Molecular Formula: C25H40O5

Molecular Weight: 420.59

Representations

Canonical SMILES:  CO[C@@H]1CC(=O)[C@]2(C)C1[C@H](OC(C)=O)CC1[C@@]3(C)CC[C@H](O)C(C)(C)C3CC[C@]12C

Standard InChI:  InChI=1S/C25H40O5/c1-14(26)30-16-12-18-23(4)10-9-19(27)22(2,3)17(23)8-11-24(18,5)25(6)20(28)13-15(29-7)21(16)25/h15-19,21,27H,8-13H2,1-7H3/t15-,16-,17?,18?,19+,21?,23+,24-,25-/m1/s1

Standard InChI Key:  CTERVLHXMOVKJM-GPZAUBFCSA-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: 420.59

Molecular Weight (Monoisotopic): 420.2876

AlogP: 4.15

#Rotatable Bonds: 2

Polar Surface Area: 72.83

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.40

CX LogD: 3.40

Aromatic Rings: 0

Heavy Atoms: 30

QED Weighted: 0.68

Np Likeness Score: 3.00

References

1. Wang M, Li H, Liu W, Cao H, Hu X, Gao X, Xu F, Li Z, Hua H, Li D..  (2020)  Dammarane-type leads panaxadiol and protopanaxadiol for drug discovery: Biological activity and structural modification.,  189  [PMID:32007667] [10.1016/j.ejmech.2020.112087]

Source

Source(1):

• Scientific Literature