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

ID: ALA5185086

Chembl Id: CHEMBL5185086

PubChem CID: 168281367

Max Phase: Preclinical

Molecular Formula: C24H29NO4

Molecular Weight: 395.50

Names and Identifiers

Canonical SMILES:  COc1cc2c(cc1OC)-c1c(OC)c(OCC3CC3)cc3c1[C@H](C2)N(C)CC3

Standard InChI:  InChI=1S/C24H29NO4/c1-25-8-7-15-10-21(29-13-14-5-6-14)24(28-4)23-17-12-20(27-3)19(26-2)11-16(17)9-18(25)22(15)23/h10-12,14,18H,5-9,13H2,1-4H3/t18-/m0/s1

Standard InChI Key:  UBTWSKFVLXHLNQ-SFHVURJKSA-N

Alternative Forms

1. Parent:

   

   ALA5185086

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 395.50

Molecular Weight (Monoisotopic): 395.2097

AlogP: 4.25

#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: 3.85

CX LogD: 3.70

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.73

Np Likeness Score: 0.87

References

1. 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