Dehydroroemerine

ID: ALA1171263

Chembl Id: CHEMBL1171263

Cas Number: 36285-03-7

PubChem CID: 161899

Max Phase: Preclinical

Molecular Formula: C18H15NO2

Molecular Weight: 277.32

Molecule Type: Small molecule

Names and Identifiers

Synonyms: Dehydroroemerine | Dehydroroemerine|Dehydroaporheine|36285-03-7|5H-Benzo(g)-1,3-benzodioxolo(6,5,4-de)quinoline, 6,7-dihydro-7-methyl-|Dehydroremerine|5H-Benzo[g]-1,3-benzodioxolo[6,5,4-de]quinoline, 6,7-dihydro-7-methyl-|6a,7-Didehydroaporheine|NM8T4WQ4VZ|CHEMBL1171263|DTXSID60957662|CHEBI:185629|BDBM50366292|6,7-Dihydro-7-methyl-5H-benzo[g]-1,3-benzodioxolo[6,5,4-de]quinoline|7-Methyl-6,7-dihydro-2H,5H-[1,3]benzodioxolo[6,5,4-de]benzo[g]quinoline|11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.0^{Show More⌵

Canonical SMILES:  CN1CCc2cc3c(c4c2c1cc1ccccc14)OCO3

Standard InChI:  InChI=1S/C18H15NO2/c1-19-7-6-12-9-15-18(21-10-20-15)17-13-5-3-2-4-11(13)8-14(19)16(12)17/h2-5,8-9H,6-7,10H2,1H3

Standard InChI Key:  YUWBTKIVDAWQHK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1171263

   DEHYDROROEMERINE

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

Calculated Properties

Molecular Weight: 277.32

Molecular Weight (Monoisotopic): 277.1103

AlogP: 3.71

#Rotatable Bonds: ┄

Polar Surface Area: 21.70

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.67

CX LogP: 3.72

CX LogD: 3.72

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.58

Np Likeness Score: 0.96

References

1. Kaur K, Jain M, Kaur T, Jain R..  (2009)  Antimalarials from nature.,  17  (9): [PMID:19299148] [10.1016/j.bmc.2009.02.050]

2. Olivon F, Nothias LF, Dumontet V, Retailleau P, Berger S, Ferry G, Cohen W, Pfeiffer B, Boutin JA, Scalbert E, Roussi F, Litaudon M..  (2018)  Natural Inhibitors of the RhoA-p115 Complex from the Bark of Meiogyne baillonii.,  81  (7): [PMID:29969260] [10.1021/acs.jnatprod.8b00209]

Source

Source(1):

• Scientific Literature