3-(1-(4-(6-methoxypyridin-3-yl)benzyl)-1H-1,2,3-triazol-4-yl)aniline

ID: ALA4441465

Chembl Id: CHEMBL4441465

PubChem CID: 155515100

Max Phase: Preclinical

Molecular Formula: C21H19N5O

Molecular Weight: 357.42

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(-c2ccc(Cn3cc(-c4cccc(N)c4)nn3)cc2)cn1

Standard InChI:  InChI=1S/C21H19N5O/c1-27-21-10-9-18(12-23-21)16-7-5-15(6-8-16)13-26-14-20(24-25-26)17-3-2-4-19(22)11-17/h2-12,14H,13,22H2,1H3

Standard InChI Key:  MIIRGIJHJBFFEA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4441465

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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: 357.42

Molecular Weight (Monoisotopic): 357.1590

AlogP: 3.65

#Rotatable Bonds: 5

Polar Surface Area: 78.85

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.59

CX LogP: 3.82

CX LogD: 3.82

Aromatic Rings: 4

Heavy Atoms: 27

QED Weighted: 0.55

Np Likeness Score: -1.70

References

1. Pan X, Liang L, Si R, Wang J, Zhang Q, Zhou H, Zhang L, Zhang J..  (2019)  Discovery of novel anti-angiogenesis agents. Part 10: Multi-target inhibitors of VEGFR-2, Tie-2 and EphB4 incorporated with 1,2,3-triazol.,  163  [PMID:30503935] [10.1016/j.ejmech.2018.11.042]

2. Wang J, Si R, Zhang Q, Pan X, Zhang J..  (2022)  Tumor-microenvironmental-response Bi-functional molecules for efficient imaging and anti-tumor activity therapy.,  230  [PMID:35051748] [10.1016/j.ejmech.2022.114120]

Source

Source(1):

• Scientific Literature