ID: ALA479906

Max Phase: Preclinical

Molecular Formula: C18H8Cl6O3

Molecular Weight: 484.98

Molecule Type: Small molecule

Representations

Synonyms (1): ambigol C
Synonyms from Alternative Forms(1):

Canonical SMILES:  Oc1c(Cl)c(Oc2ccc(Cl)cc2Cl)cc(Oc2ccc(Cl)cc2Cl)c1Cl

Standard InChI:  InChI=1S/C18H8Cl6O3/c19-8-1-3-12(10(21)5-8)26-14-7-15(17(24)18(25)16(14)23)27-13-4-2-9(20)6-11(13)22/h1-7,25H

Standard InChI Key:  WVDKKFQPVUPWQK-UHFFFAOYSA-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: 484.98

Molecular Weight (Monoisotopic): 481.8605

AlogP: 8.90

#Rotatable Bonds: 4

Polar Surface Area: 38.69

Molecular Species: ACID

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 5.83

CX Basic pKa:

CX LogP: 8.29

CX LogD: 6.84

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.40

Np Likeness Score: -0.10

References

1. Wright AD, Papendorf O, König GM..  (2005)  Ambigol C and 2,4-dichlorobenzoic acid, natural products produced by the terrestrial cyanobacterium Fischerella ambigua.,  68  (3): [PMID:15787461] [10.1021/np049640w]

Source

Source(1):

• Scientific Literature