ID: ALA498450

Max Phase: Preclinical

Molecular Formula: C15H23Br2ClO

Molecular Weight: 414.61

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC1=C([C@H]2CC[C@](C)(Cl)[C@@H](Br)C2)C[C@@H](Br)C(C)(C)O1

Standard InChI:  InChI=1S/C15H23Br2ClO/c1-9-11(8-12(16)14(2,3)19-9)10-5-6-15(4,18)13(17)7-10/h10,12-13H,5-8H2,1-4H3/t10-,12+,13-,15-/m0/s1

Standard InChI Key:  CGXATWIPOMXJIC-QJZXMWHDSA-N

Molecule Features

Natural Product: Yes

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: 414.61

Molecular Weight (Monoisotopic): 411.9804

AlogP: 5.78

#Rotatable Bonds: 1

Polar Surface Area: 9.23

Molecular Species: NEUTRAL

HBA: 1

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 1

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.78

CX LogD: 4.78

Aromatic Rings: 0

Heavy Atoms: 19

QED Weighted: 0.49

Np Likeness Score: 2.38

References

1. Wessels M, König GM, Wright AD..  (2000)  New natural product isolation and comparison of the secondary metabolite content of three distinct samples of the sea hare Aplysia dactylomela from tenerife.,  63  (7): [PMID:10924166] [10.1021/np9905721]

Source

Source(1):

• Scientific Literature