2-((5H-[1,2,4]triazino[5,6-b]indol-3-yl)thio)-N-(1-phenyl-3-(2,4,5-trimethylphenyl)-1H-pyrazol-5-yl)acetamide

ID: ALA4437065

Chembl Id: CHEMBL4437065

PubChem CID: 146430218

Max Phase: Preclinical

Molecular Formula: C29H25N7OS

Molecular Weight: 519.63

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cc(C)c(-c2cc(NC(=O)CSc3nnc4c(n3)[nH]c3ccccc34)n(-c3ccccc3)n2)cc1C

Standard InChI:  InChI=1S/C29H25N7OS/c1-17-13-19(3)22(14-18(17)2)24-15-25(36(35-24)20-9-5-4-6-10-20)31-26(37)16-38-29-32-28-27(33-34-29)21-11-7-8-12-23(21)30-28/h4-15H,16H2,1-3H3,(H,31,37)(H,30,32,34)

Standard InChI Key:  NOTFJSIATRPNAH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4437065

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 519.63

Molecular Weight (Monoisotopic): 519.1841

AlogP: 6.01

#Rotatable Bonds: 6

Polar Surface Area: 101.38

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 10.83

CX Basic pKa: 2.89

CX LogP: 6.60

CX LogD: 6.60

Aromatic Rings: 6

Heavy Atoms: 38

QED Weighted: 0.26

Np Likeness Score: -1.89

References

1. Wise JG, Nanayakkara AK, Aljowni M, Chen G, De Oliveira MC, Ammerman L, Olengue K, Lippert AR, Vogel PD..  (2019)  Optimizing Targeted Inhibitors of P-Glycoprotein Using Computational and Structure-Guided Approaches.,  62  (23): [PMID:31702922] [10.1021/acs.jmedchem.9b00966]

Source

Source(1):

• Scientific Literature