(5aS,14aS)-12-(4-hydroxy-3-methoxyphenyl)-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: ALA5189899

Chembl Id: CHEMBL5189899

PubChem CID: 168281153

Max Phase: Preclinical

Molecular Formula: C24H23N3O4

Molecular Weight: 417.47

Names and Identifiers

Canonical SMILES:  COc1cc(C2c3[nH]c4ccccc4c3C[C@H]3C(=O)N4CCC[C@H]4C(=O)N23)ccc1O

Standard InChI:  InChI=1S/C24H23N3O4/c1-31-20-11-13(8-9-19(20)28)22-21-15(14-5-2-3-6-16(14)25-21)12-18-23(29)26-10-4-7-17(26)24(30)27(18)22/h2-3,5-6,8-9,11,17-18,22,25,28H,4,7,10,12H2,1H3/t17-,18-,22?/m0/s1

Standard InChI Key:  BFNIUUZXOGBIIX-KJMDXERQSA-N

Alternative Forms

1. Parent:

   

   ALA5189899

   ---

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: 417.47

Molecular Weight (Monoisotopic): 417.1689

AlogP: 2.73

#Rotatable Bonds: 2

Polar Surface Area: 85.87

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.92

CX Basic pKa:

CX LogP: 2.17

CX LogD: 2.17

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.67

Np Likeness Score: 0.38

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