ID: ALA2229155

Max Phase: Preclinical

Molecular Formula: C23H27BrO4

Molecular Weight: 447.37

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=C1C(=O)O[C@@H]2C[C@]3(C)C(CCC(C)OC(=O)Cc4ccc(Br)cc4)[C@@H]3C[C@H]12

Standard InChI:  InChI=1S/C23H27BrO4/c1-13(27-21(25)10-15-5-7-16(24)8-6-15)4-9-18-19-11-17-14(2)22(26)28-20(17)12-23(18,19)3/h5-8,13,17-20H,2,4,9-12H2,1,3H3/t13?,17-,18?,19+,20-,23-/m1/s1

Standard InChI Key:  WLEWTPXNBXEKPB-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: 447.37

Molecular Weight (Monoisotopic): 446.1093

AlogP: 4.85

#Rotatable Bonds: 6

Polar Surface Area: 52.60

Molecular Species: NEUTRAL

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: 5.29

CX LogD: 5.29

Aromatic Rings: 1

Heavy Atoms: 28

QED Weighted: 0.46

Np Likeness Score: 1.91

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