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

ID: ALA3581251

Chembl Id: CHEMBL3581251

PubChem CID: 122178706

Max Phase: Preclinical

Molecular Formula: C26H35NO4

Molecular Weight: 425.57

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCC(C)Oc1cc2c(cc1OC)-c1c(OC)c(OC)cc3c1[C@H](C2)N(C)CC3

Standard InChI:  InChI=1S/C26H35NO4/c1-7-8-9-16(2)31-22-14-18-12-20-24-17(10-11-27(20)3)13-23(29-5)26(30-6)25(24)19(18)15-21(22)28-4/h13-16,20H,7-12H2,1-6H3/t16?,20-/m0/s1

Standard InChI Key:  MWXMHVJMFNQKBH-FZCLLLDFSA-N

Alternative Forms

1. Parent:

   

   ALA3581251

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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: 425.57

Molecular Weight (Monoisotopic): 425.2566

AlogP: 5.42

#Rotatable Bonds: 8

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: 7.01

CX LogP: 5.26

CX LogD: 5.11

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.56

Np Likeness Score: 0.98

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