3,4,5-trimethoxy-N-((1-(3,4,5-trimethoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl)carbamothioyl)benzamide

ID: ALA5188349

Chembl Id: CHEMBL5188349

PubChem CID: 168279994

Max Phase: Preclinical

Molecular Formula: C31H30N4O7S

Molecular Weight: 602.67

Names and Identifiers

Canonical SMILES:  COc1cc(C(=O)NC(=S)Nc2cc3c([nH]c4ccccc43)c(-c3cc(OC)c(OC)c(OC)c3)n2)cc(OC)c1OC

Standard InChI:  InChI=1S/C31H30N4O7S/c1-37-21-11-16(12-22(38-2)28(21)41-5)26-27-19(18-9-7-8-10-20(18)32-27)15-25(33-26)34-31(43)35-30(36)17-13-23(39-3)29(42-6)24(14-17)40-4/h7-15,32H,1-6H3,(H2,33,34,35,36,43)

Standard InChI Key:  ADHKDLGASWKTOB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5188349

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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: 602.67

Molecular Weight (Monoisotopic): 602.1835

AlogP: 5.56

#Rotatable Bonds: 9

Polar Surface Area: 125.19

Molecular Species: NEUTRAL

HBA: 9

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.71

CX Basic pKa: 2.34

CX LogP: 5.19

CX LogD: 5.19

Aromatic Rings: 5

Heavy Atoms: 43

QED Weighted: 0.18

Np Likeness Score: -0.57

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