N-(2,4-Dimethoxyphenyl)-4-(1H-indol-3-yl)pyrimidin-2-amine

ID: ALA4173067

Chembl Id: CHEMBL4173067

PubChem CID: 145949498

Max Phase: Preclinical

Molecular Formula: C20H18N4O2

Molecular Weight: 346.39

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(Nc2nccc(-c3c[nH]c4ccccc34)n2)c(OC)c1

Standard InChI:  InChI=1S/C20H18N4O2/c1-25-13-7-8-18(19(11-13)26-2)24-20-21-10-9-17(23-20)15-12-22-16-6-4-3-5-14(15)16/h3-12,22H,1-2H3,(H,21,23,24)

Standard InChI Key:  ATCSTBKTLBKJCJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4173067

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 346.39

Molecular Weight (Monoisotopic): 346.1430

AlogP: 4.39

#Rotatable Bonds: 5

Polar Surface Area: 72.06

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.56

CX Basic pKa: 1.48

CX LogP: 3.98

CX LogD: 3.98

Aromatic Rings: 4

Heavy Atoms: 26

QED Weighted: 0.56

Np Likeness Score: -0.86

References

1. Diab S, Abdelaziz AM, Li P, Teo T, Basnet SKC, Noll B, Rahaman MH, Lu J, Hou J, Yu M, Le BT, Albrecht H, Milne RW, Wang S..  (2017)  Dual Inhibition of Mnk2 and FLT3 for potential treatment of acute myeloid leukaemia.,  139  [PMID:28863357] [10.1016/j.ejmech.2017.08.006]

2. Zhong Y, Qiu RZ, Sun SL, Zhao C, Fan TY, Chen M, Li NG, Shi ZH..  (2020)  Small-Molecule Fms-like Tyrosine Kinase 3 Inhibitors: An Attractive and Efficient Method for the Treatment of Acute Myeloid Leukemia.,  63  (21.0): [PMID:32659083] [10.1021/acs.jmedchem.0c00696]

Source

Source(1):

• Scientific Literature