ID: ALA3953930

Max Phase: Preclinical

Molecular Formula: C15H23Br2ClO

Molecular Weight: 414.61

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=C1C[C@@H](O)[C@@H](Br)C(C)(C)[C@]12CC[C@](C)(Br)[C@@H](Cl)C2

Standard InChI:  InChI=1S/C15H23Br2ClO/c1-9-7-10(19)12(16)13(2,3)15(9)6-5-14(4,17)11(18)8-15/h10-12,19H,1,5-8H2,2-4H3/t10-,11+,12-,14+,15+/m1/s1

Standard InChI Key:  JPQFUHCOKXIWBB-MIBAYGRRSA-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: 5.03

#Rotatable Bonds: 0

Polar Surface Area: 20.23

Molecular Species: NEUTRAL

HBA: 1

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 1

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.60

CX LogD: 4.60

Aromatic Rings: 0

Heavy Atoms: 19

QED Weighted: 0.44

Np Likeness Score: 3.18

References

1. Chen JY, Huang CY, Lin YS, Hwang TL, Wang WL, Chiou SF, Sheu JH..  (2016)  Halogenated Sesquiterpenoids from the Red Alga Laurencia tristicha Collected in Taiwan.,  79  (9): [PMID:27536968] [10.1021/acs.jnatprod.6b00452]

Source

Source(1):

• Scientific Literature