ID: ALA2229161

Max Phase: Preclinical

Molecular Formula: C26H28O4

Molecular Weight: 404.51

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=C1C(=O)O[C@@H]2C[C@]3(C)C(CCC(C)OC(=O)c4cccc5ccccc45)[C@@H]3C[C@H]12

Standard InChI:  InChI=1S/C26H28O4/c1-15(29-25(28)19-10-6-8-17-7-4-5-9-18(17)19)11-12-21-22-13-20-16(2)24(27)30-23(20)14-26(21,22)3/h4-10,15,20-23H,2,11-14H2,1,3H3/t15?,20-,21?,22+,23-,26-/m1/s1

Standard InChI Key:  HLPXOCLCSAPGPO-MTRMBMJNSA-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: 404.51

Molecular Weight (Monoisotopic): 404.1988

AlogP: 5.31

#Rotatable Bonds: 5

Polar Surface Area: 52.60

Molecular Species:

HBA: 4

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 5.73

CX LogD: 5.73

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.50

Np Likeness Score: 1.72

References

1. Feng JT, Wang H, Ren SX, He J, Liu Y, Zhang X..  (2012)  Synthesis and antifungal activities of carabrol ester derivatives.,  60  (15): [PMID:22443262] [10.1021/jf205123d]

Source

Source(1):

• Scientific Literature