(S)-4-Methoxy-14-methyl-7,8,13b,14-tetrahydroindolo-[2',3':3,4]pyrido[2,1-b]quinazolin-5(13H)-one

ID: ALA4782533

Chembl Id: CHEMBL4782533

PubChem CID: 162664349

Max Phase: Preclinical

Molecular Formula: C20H19N3O2

Molecular Weight: 333.39

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cccc2c1C(=O)N1CCc3c([nH]c4ccccc34)[C@H]1N2C

Standard InChI:  InChI=1S/C20H19N3O2/c1-22-15-8-5-9-16(25-2)17(15)20(24)23-11-10-13-12-6-3-4-7-14(12)21-18(13)19(22)23/h3-9,19,21H,10-11H2,1-2H3/t19-/m0/s1

Standard InChI Key:  AVLFPUHBJIXSIY-IBGZPJMESA-N

Alternative Forms

1. Parent:

   

   ALA4782533

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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: 333.39

Molecular Weight (Monoisotopic): 333.1477

AlogP: 3.32

#Rotatable Bonds: 1

Polar Surface Area: 48.57

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.16

CX LogD: 3.16

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.74

Np Likeness Score: 0.28

References

1. Zhang T,Lai Z,Yuan S,Huang YY,Dong G,Sheng C,Ke H,Luo HB.  (2020)  Discovery of Evodiamine Derivatives as Highly Selective PDE5 Inhibitors Targeting a Unique Allosteric Pocket.,  63  (17): [PMID:32794708] [10.1021/acs.jmedchem.0c00983]

Source

Source(1):

• Scientific Literature