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

ID: ALA3581248

Chembl Id: CHEMBL3581248

PubChem CID: 122178703

Max Phase: Preclinical

Molecular Formula: C23H29NO4

Molecular Weight: 383.49

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc2c(cc1OC(C)C)C[C@H]1c3c(cc(OC)c(OC)c3-2)CCN1C

Standard InChI:  InChI=1S/C23H29NO4/c1-13(2)28-19-11-15-9-17-21-14(7-8-24(17)3)10-20(26-5)23(27-6)22(21)16(15)12-18(19)25-4/h10-13,17H,7-9H2,1-6H3/t17-/m0/s1

Standard InChI Key:  UWLLSYNTUNFXOD-KRWDZBQOSA-N

Alternative Forms

1. Parent:

   

   ALA3581248

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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: 383.49

Molecular Weight (Monoisotopic): 383.2097

AlogP: 4.25

#Rotatable Bonds: 5

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: 3.84

CX LogD: 3.70

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.77

Np Likeness Score: 0.86

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