(+/-)-7,9-dimethoxy-3a-methyl-1,2,3,3a,4,9b-hexahydrochromeno[3,4-b]pyrrole

ID: ALA4447975

Chembl Id: CHEMBL4447975

PubChem CID: 155519891

Max Phase: Preclinical

Molecular Formula: C14H19NO3

Molecular Weight: 249.31

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc(OC)c2c(c1)OC[C@@]1(C)NCC[C@@H]21

Standard InChI:  InChI=1S/C14H19NO3/c1-14-8-18-12-7-9(16-2)6-11(17-3)13(12)10(14)4-5-15-14/h6-7,10,15H,4-5,8H2,1-3H3/t10-,14+/m0/s1

Standard InChI Key:  NYBQQHJGLBCUBL-IINYFYTJSA-N

Alternative Forms

1. Parent:

   

   ALA4447975

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 249.31

Molecular Weight (Monoisotopic): 249.1365

AlogP: 1.93

#Rotatable Bonds: 2

Polar Surface Area: 39.72

Molecular Species: BASE

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 10.28

CX LogP: 1.41

CX LogD: -1.32

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.87

Np Likeness Score: 1.21

References

1. Porter MR, Xiao H, Wang J, Smith SB, Topczewski JJ..  (2019)  3-Amino-chromanes and Tetrahydroquinolines as Selective 5-HT2B, 5-HT7, or σ1 Receptor Ligands.,  10  (10): [PMID:31620230] [10.1021/acsmedchemlett.9b00225]

Source

Source(1):

• Scientific Literature