ID: ALA487608

Max Phase: Preclinical

Molecular Formula: C18H13ClN2O2

Molecular Weight: 289.31

Molecule Type: Small molecule

Representations

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

Canonical SMILES:  O=C(O)c1ccccc1-[n+]1ccc2c(c1)[nH]c1ccccc12.[Cl-]

Standard InChI:  InChI=1S/C18H12N2O2.ClH/c21-18(22)14-6-2-4-8-17(14)20-10-9-13-12-5-1-3-7-15(12)19-16(13)11-20;/h1-11H,(H,21,22);1H

Standard InChI Key:  PGQYNEHUGMFDRD-UHFFFAOYSA-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: 289.31

Molecular Weight (Monoisotopic): 289.0972

AlogP: 3.30

#Rotatable Bonds: 2

Polar Surface Area: 56.97

Molecular Species: ACID

HBA: 1

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 0.71

CX Basic pKa:

CX LogP: 0.63

CX LogD: 1.40

Aromatic Rings: 4

Heavy Atoms: 22

QED Weighted: 0.56

Np Likeness Score: 0.91

References

1. Segraves NL, Robinson SJ, Garcia D, Said SA, Fu X, Schmitz FJ, Pietraszkiewicz H, Valeriote FA, Crews P..  (2004)  Comparison of fascaplysin and related alkaloids: a study of structures, cytotoxicities, and sources.,  67  (5): [PMID:15165138] [10.1021/np049935+]

2. Khokhar S, Feng Y, Campitelli MR, Ekins MG, Hooper JN, Beattie KD, Sadowski MC, Nelson CC, Davis RA..  (2014)  Isolation, structure determination and cytotoxicity studies of tryptophan alkaloids from an Australian marine sponge Hyrtios sp.,  24  (15): [PMID:24973030] [10.1016/j.bmcl.2014.05.104]

Source

Source(1):

• Scientific Literature