6-chloro-N3-(1H-indol-5-yl)-N5-(3,4,5-trimethoxyphenyl)-1,2,4-triazine-3,5-diamine

ID: ALA4640167

Chembl Id: CHEMBL4640167

PubChem CID: 156015163

Max Phase: Preclinical

Molecular Formula: C20H19ClN6O3

Molecular Weight: 426.86

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc(Nc2nc(Nc3ccc4[nH]ccc4c3)nnc2Cl)cc(OC)c1OC

Standard InChI:  InChI=1S/C20H19ClN6O3/c1-28-15-9-13(10-16(29-2)17(15)30-3)23-19-18(21)26-27-20(25-19)24-12-4-5-14-11(8-12)6-7-22-14/h4-10,22H,1-3H3,(H2,23,24,25,27)

Standard InChI Key:  ZODYVVQSGBLLAM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4640167

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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: 426.86

Molecular Weight (Monoisotopic): 426.1207

AlogP: 4.52

#Rotatable Bonds: 7

Polar Surface Area: 106.21

Molecular Species: NEUTRAL

HBA: 8

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.45

CX Basic pKa: 2.00

CX LogP: 3.67

CX LogD: 3.67

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.40

Np Likeness Score: -0.95

References

1. Song J, Cui XX, Wu BW, Li D, Wang SH, Shi L, Zhu T, Zhang YB, Zhang SY..  (2020)  Discovery of 1,2,4-triazine-based derivatives as novel neddylation inhibitors and anticancer activity studies against gastric cancer MGC-803 cells.,  30  (2): [PMID:31740251] [10.1016/j.bmcl.2019.126791]

2. Liang Q, Liu M, Li J, Tong R, Hu Y, Bai L, Shi J..  (2022)  NAE modulators: A potential therapy for gastric carcinoma.,  231  [PMID:35131538] [10.1016/j.ejmech.2022.114156]

Source

Source(1):

• Scientific Literature