ID: ALA448376

Max Phase: Preclinical

Molecular Formula: C15H23BrO2

Molecular Weight: 315.25

Molecule Type: Small molecule

Representations

Synonyms (1): Isorigidol
Synonyms from Alternative Forms(1):

Canonical SMILES:  C=C1C[C@H](O)[C@@H](Br)C(C)(C)[C@@]12C=C[C@](C)(O)CC2

Standard InChI:  InChI=1S/C15H23BrO2/c1-10-9-11(17)12(16)13(2,3)15(10)7-5-14(4,18)6-8-15/h5,7,11-12,17-18H,1,6,8-9H2,2-4H3/t11-,12+,14-,15+/m0/s1

Standard InChI Key:  RLCBOPJHZRVMGC-MYZSUADSSA-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: 315.25

Molecular Weight (Monoisotopic): 314.0881

AlogP: 3.18

#Rotatable Bonds: 0

Polar Surface Area: 40.46

Molecular Species: NEUTRAL

HBA: 2

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 2.57

CX LogD: 2.57

Aromatic Rings: 0

Heavy Atoms: 18

QED Weighted: 0.53

Np Likeness Score: 3.29

References

1. Davyt D, Fernandez R, Suescun L, Mombrú AW, Saldaña J, Domínguez L, Coll J, Fujii MT, Manta E..  (2001)  New sesquiterpene derivatives from the red alga Laurencia scoparia. Isolation, structure determination, and anthelmintic activity.,  64  (12): [PMID:11754610] [10.1021/np0102307]

2. 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