methyl 4-ethyl-6,7-dimethoxy-1-methyl-9H-pyrido[3,4-b]indole-3-carboxylate

ID: ALA5290579

Chembl Id: CHEMBL5290579

Max Phase: Preclinical

Molecular Formula: C18H20N2O4

Molecular Weight: 328.37

Names and Identifiers

Canonical SMILES:  CCc1c(C(=O)OC)nc(C)c2[nH]c3cc(OC)c(OC)cc3c12

Standard InChI:  InChI=1S/C18H20N2O4/c1-6-10-15-11-7-13(22-3)14(23-4)8-12(11)20-16(15)9(2)19-17(10)18(21)24-5/h7-8,20H,6H2,1-5H3

Standard InChI Key:  NHJRHDMRNNOSLV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5290579

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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: 328.37

Molecular Weight (Monoisotopic): 328.1423

AlogP: 3.39

#Rotatable Bonds: 4

Polar Surface Area: 73.44

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.37

CX Basic pKa: 3.80

CX LogP: 2.84

CX LogD: 2.84

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.74

Np Likeness Score: 0.17

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