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

ID: ALA5175386

Chembl Id: CHEMBL5175386

PubChem CID: 168272053

Max Phase: Preclinical

Molecular Formula: C21H17N3O

Molecular Weight: 327.39

Names and Identifiers

Canonical SMILES:  c1ccc(C[C@@H]2COC(c3nccc4c3[nH]c3ccccc34)=N2)cc1

Standard InChI:  InChI=1S/C21H17N3O/c1-2-6-14(7-3-1)12-15-13-25-21(23-15)20-19-17(10-11-22-20)16-8-4-5-9-18(16)24-19/h1-11,15,24H,12-13H2/t15-/m1/s1

Standard InChI Key:  XXRWHLDYQFXCSU-OAHLLOKOSA-N

Alternative Forms

1. Parent:

   

   ALA5175386

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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: 327.39

Molecular Weight (Monoisotopic): 327.1372

AlogP: 4.10

#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: 4.42

CX LogP: 4.17

CX LogD: 4.17

Aromatic Rings: 4

Heavy Atoms: 25

QED Weighted: 0.62

Np Likeness Score: 0.41

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