2-methoxy-4-(((3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl)imino)methyl)phenol

ID: ALA5281074

Chembl Id: CHEMBL5281074

Max Phase: Preclinical

Molecular Formula: C17H16N4O3

Molecular Weight: 324.34

Names and Identifiers

Canonical SMILES:  COc1ccc(-c2n[nH]c(/N=C/c3ccc(O)c(OC)c3)n2)cc1

Standard InChI:  InChI=1S/C17H16N4O3/c1-23-13-6-4-12(5-7-13)16-19-17(21-20-16)18-10-11-3-8-14(22)15(9-11)24-2/h3-10,22H,1-2H3,(H,19,20,21)/b18-10+

Standard InChI Key:  ZCGVHYALCFQXNY-VCHYOVAHSA-N

Alternative Forms

1. Parent:

   

   ALA5281074

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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: 324.34

Molecular Weight (Monoisotopic): 324.1222

AlogP: 2.95

#Rotatable Bonds: 5

Polar Surface Area: 92.62

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.04

CX Basic pKa: 0.17

CX LogP: 4.00

CX LogD: 3.99

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.70

Np Likeness Score: -0.97

References

1. Chavda J, Bhatt H..  (2020)  Systemic review on B-Raf^V600E mutation as potential therapeutic target for the treatment of cancer.,  206  [PMID:32798788] [10.1016/j.ejmech.2020.112675]

Source

Source(1):

• Scientific Literature