ID: ALA2229147

Max Phase: Preclinical

Molecular Formula: C23H25NO4

Molecular Weight: 379.46

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=C1C(=O)O[C@@H]2C[C@]3(C)C(CCC(C)OC(=O)c4ccc(C#N)cc4)[C@@H]3C[C@H]12

Standard InChI:  InChI=1S/C23H25NO4/c1-13(27-22(26)16-7-5-15(12-24)6-8-16)4-9-18-19-10-17-14(2)21(25)28-20(17)11-23(18,19)3/h5-8,13,17-20H,2,4,9-11H2,1,3H3/t13?,17-,18?,19+,20-,23-/m1/s1

Standard InChI Key:  OJIBJWGRLULSGL-SEEHDLRDSA-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: 379.46

Molecular Weight (Monoisotopic): 379.1784

AlogP: 4.03

#Rotatable Bonds: 5

Polar Surface Area: 76.39

Molecular Species:

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.59

CX LogD: 4.59

Aromatic Rings: 1

Heavy Atoms: 28

QED Weighted: 0.57

Np Likeness Score: 1.69

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