1-((4-bromobenzyl)oxy)-2-methoxy-6-methyl-5,6,6a,7-tetrahydro-4H-[1,3]dioxolo[4',5':4,5]benzo[1,2-g]benzo[de]quinoline

ID: ALA3633757

Chembl Id: CHEMBL3633757

PubChem CID: 122195524

Max Phase: Preclinical

Molecular Formula: C26H24BrNO4

Molecular Weight: 494.39

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc2c3c(c1OCc1ccc(Br)cc1)-c1cc4c(cc1CC3N(C)CC2)OCO4

Standard InChI:  InChI=1S/C26H24BrNO4/c1-28-8-7-16-10-23(29-2)26(30-13-15-3-5-18(27)6-4-15)25-19-12-22-21(31-14-32-22)11-17(19)9-20(28)24(16)25/h3-6,10-12,20H,7-9,13-14H2,1-2H3

Standard InChI Key:  AJIMVLSQIMXLNV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3633757

   ---

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

Calculated Properties

Molecular Weight: 494.39

Molecular Weight (Monoisotopic): 493.0889

AlogP: 5.52

#Rotatable Bonds: 4

Polar Surface Area: 40.16

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 6.98

CX LogP: 5.50

CX LogD: 5.36

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.48

Np Likeness Score: 0.86

References

1. Ponnala S, Kapadia N, Madapa S, Alberts IL, Harding WW..  (2015)  Synthesis and evaluation of aporphine analogs containing C1 allyl isosteres at the h5-HT(2A) receptor.,  25  (22): [PMID:26475518] [10.1016/j.bmcl.2015.10.012]

Source

Source(1):

• Scientific Literature