2-(4-chloro-1H-pyrazol-1-yl)-N-((1-methyl-1H-indol-3-yl)methyl)-N-(3,4,5-trimethoxyphenyl)acetamide

ID: ALA5276425

Chembl Id: CHEMBL5276425

Max Phase: Preclinical

Molecular Formula: C24H25ClN4O4

Molecular Weight: 468.94

Names and Identifiers

Canonical SMILES:  COc1cc(N(Cc2cn(C)c3ccccc23)C(=O)Cn2cc(Cl)cn2)cc(OC)c1OC

Standard InChI:  InChI=1S/C24H25ClN4O4/c1-27-12-16(19-7-5-6-8-20(19)27)13-29(23(30)15-28-14-17(25)11-26-28)18-9-21(31-2)24(33-4)22(10-18)32-3/h5-12,14H,13,15H2,1-4H3

Standard InChI Key:  KAXDQPJEQHURRJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5276425

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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: 468.94

Molecular Weight (Monoisotopic): 468.1564

AlogP: 4.29

#Rotatable Bonds: 8

Polar Surface Area: 70.75

Molecular Species: NEUTRAL

HBA: 7

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 1.45

CX LogP: 3.36

CX LogD: 3.36

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.39

Np Likeness Score: -1.44

References

1. Ren A, Wei W, Liang Z, Zhou M, Liang T, Zang N..  (2023)  Synthesis and bioactive evaluation of N-((1-methyl-1H-indol-3-yl)methyl)-N-(3,4,5-trimethoxyphenyl)acetamide derivatives as agents for inhibiting tubulin polymerization.,  14  (1.0): [PMID:36760739] [10.1039/d2md00340f]

Source

Source(1):

• Scientific Literature