ID: ALA2229156

Max Phase: Preclinical

Molecular Formula: C24H30O4

Molecular Weight: 382.50

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=C1C(=O)O[C@@H]2C[C@]3(C)C(CCC(C)OC(=O)CCc4ccccc4)[C@@H]3C[C@H]12

Standard InChI:  InChI=1S/C24H30O4/c1-15(27-22(25)12-10-17-7-5-4-6-8-17)9-11-19-20-13-18-16(2)23(26)28-21(18)14-24(19,20)3/h4-8,15,18-21H,2,9-14H2,1,3H3/t15?,18-,19?,20+,21-,24-/m1/s1

Standard InChI Key:  IADOWUOJXWNJJH-XHMZRGASSA-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: 382.50

Molecular Weight (Monoisotopic): 382.2144

AlogP: 4.48

#Rotatable Bonds: 7

Polar Surface Area: 52.60

Molecular Species:

HBA: 4

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.96

CX LogD: 4.96

Aromatic Rings: 1

Heavy Atoms: 28

QED Weighted: 0.52

Np Likeness Score: 2.11

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