(S)-9-(2-Fluoroethoxy)-1,2,10-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline

ID: ALA3581247

Chembl Id: CHEMBL3581247

PubChem CID: 122178702

Max Phase: Preclinical

Molecular Formula: C22H26FNO4

Molecular Weight: 387.45

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc2c(cc1OCCF)C[C@H]1c3c(cc(OC)c(OC)c3-2)CCN1C

Standard InChI:  InChI=1S/C22H26FNO4/c1-24-7-5-13-10-19(26-3)22(27-4)21-15-12-17(25-2)18(28-8-6-23)11-14(15)9-16(24)20(13)21/h10-12,16H,5-9H2,1-4H3/t16-/m0/s1

Standard InChI Key:  CTJRXEBAFHPXDV-INIZCTEOSA-N

Alternative Forms

1. Parent:

   

   ALA3581247

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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: 387.45

Molecular Weight (Monoisotopic): 387.1846

AlogP: 3.81

#Rotatable Bonds: 6

Polar Surface Area: 40.16

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.01

CX LogP: 3.27

CX LogD: 3.12

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.75

Np Likeness Score: 0.92

References

1. Madapa S, Harding WW..  (2015)  Semisynthetic Studies on and Biological Evaluation of N-Methyllaurotetanine Analogues as Ligands for 5-HT Receptors.,  78  (4): [PMID:25695425] [10.1021/np500893h]

2. Namballa HK, Madapa S, Sigalapalli DK, Harding WW..  (2022)  Semisynthetic Transformations on (+)-Boldine Reveal a 5-HT_2A/2CR Antagonist.,  85  (9.0): [PMID:36001775] [10.1021/acs.jnatprod.2c00365]

Source

Source(1):

• Scientific Literature