(5aS,14aS)-12-isopropyl-1,2,3,5a,6,14a-hexahydropyrrolo[1'',2'':4',5']pyrazino[1',2':1,6]pyrido[3,4-b]indole-5,14(11H,12H)-dione

ID: ALA5189250

Chembl Id: CHEMBL5189250

PubChem CID: 168281217

Max Phase: Preclinical

Molecular Formula: C20H23N3O2

Molecular Weight: 337.42

Names and Identifiers

Canonical SMILES:  CC(C)C1c2[nH]c3ccccc3c2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N12

Standard InChI:  InChI=1S/C20H23N3O2/c1-11(2)18-17-13(12-6-3-4-7-14(12)21-17)10-16-19(24)22-9-5-8-15(22)20(25)23(16)18/h3-4,6-7,11,15-16,18,21H,5,8-10H2,1-2H3/t15-,16-,18?/m0/s1

Standard InChI Key:  YFZJTTWSCBTWQG-MZQXSQAVSA-N

Alternative Forms

1. Parent:

   

   ALA5189250

   ---

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: 337.42

Molecular Weight (Monoisotopic): 337.1790

AlogP: 2.62

#Rotatable Bonds: 1

Polar Surface Area: 56.41

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 2.15

CX LogD: 2.15

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.87

Np Likeness Score: 0.49

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