(5aS,14aS)-12-(4-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: ALA5200536

Chembl Id: CHEMBL5200536

PubChem CID: 101058131

Max Phase: Preclinical

Molecular Formula: C24H23N3O3

Molecular Weight: 401.47

Names and Identifiers

Canonical SMILES:  COc1ccc(C2c3[nH]c4ccccc4c3C[C@H]3C(=O)N4CCC[C@H]4C(=O)N23)cc1

Standard InChI:  InChI=1S/C24H23N3O3/c1-30-15-10-8-14(9-11-15)22-21-17(16-5-2-3-6-18(16)25-21)13-20-23(28)26-12-4-7-19(26)24(29)27(20)22/h2-3,5-6,8-11,19-20,22,25H,4,7,12-13H2,1H3/t19-,20-,22?/m0/s1

Standard InChI Key:  DXJAKAJQRDIZSY-ZDOMSUIMSA-N

Alternative Forms

1. Parent:

   

   ALA5200536

   (1S,15S)-12-(4-methoxyphenyl)-10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4,6,8-tetraene-14,20-dione

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: 401.47

Molecular Weight (Monoisotopic): 401.1739

AlogP: 3.02

#Rotatable Bonds: 2

Polar Surface Area: 65.64

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 2.48

CX LogD: 2.48

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.72

Np Likeness Score: 0.06

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