1-[(3,4-dimethoxyphenyl)methyl]-5-iodo-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

ID: ALA5280131

Chembl Id: CHEMBL5280131

Max Phase: Preclinical

Molecular Formula: C20H21IN2O2

Molecular Weight: 448.30

Names and Identifiers

Canonical SMILES:  COc1ccc(CC2NCCc3c2[nH]c2cccc(I)c32)cc1OC

Standard InChI:  InChI=1S/C20H21IN2O2/c1-24-17-7-6-12(11-18(17)25-2)10-16-20-13(8-9-22-16)19-14(21)4-3-5-15(19)23-20/h3-7,11,16,22-23H,8-10H2,1-2H3

Standard InChI Key:  MPXRNSJLIZZEFJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5280131

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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: 448.30

Molecular Weight (Monoisotopic): 448.0648

AlogP: 4.22

#Rotatable Bonds: 4

Polar Surface Area: 46.28

Molecular Species: BASE

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.18

CX LogP: 4.28

CX LogD: 2.51

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.59

Np Likeness Score: 0.53

References

1. Beato A, Gori A, Boucherle B, Peuchmaur M, Haudecoeur R..  (2021)  β-Carboline as a Privileged Scaffold for Multitarget Strategies in Alzheimer's Disease Therapy.,  64  (3.0): [PMID:33528252] [10.1021/acs.jmedchem.0c01887]

Source

Source(1):

• Scientific Literature