(R)-4-((R)-sec-butyl)-2-(9H-pyrido[3,4-b]indol-1-yl)-4,5-dihydrooxazole

ID: ALA5194941

Chembl Id: CHEMBL5194941

PubChem CID: 168287994

Max Phase: Preclinical

Molecular Formula: C18H19N3O

Molecular Weight: 293.37

Names and Identifiers

Canonical SMILES:  CCC(C)[C@@H]1COC(c2nccc3c2[nH]c2ccccc23)=N1

Standard InChI:  InChI=1S/C18H19N3O/c1-3-11(2)15-10-22-18(21-15)17-16-13(8-9-19-17)12-6-4-5-7-14(12)20-16/h4-9,11,15,20H,3,10H2,1-2H3/t11?,15-/m0/s1

Standard InChI Key:  MZOYUFXVUKMFIF-MHTVFEQDSA-N

Alternative Forms

1. Parent:

   

   ALA5194941

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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: 293.37

Molecular Weight (Monoisotopic): 293.1528

AlogP: 3.91

#Rotatable Bonds: 3

Polar Surface Area: 50.27

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.17

CX Basic pKa: 4.43

CX LogP: 3.84

CX LogD: 3.84

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.80

Np Likeness Score: 0.60

References

1. Dai JK, Dan WJ, Wan JB..  (2022)  Natural and synthetic β-carboline as a privileged antifungal scaffolds.,  229  [PMID:34954591] [10.1016/j.ejmech.2021.114057]

Source

Source(1):

• Scientific Literature