2-[4-(4,6-Di-morpholin-4-yl-[1,3,5]triazin-2-yl)-phenylamino]-3H-benzoimidazole-5-carboxylic acid ((S)-1-carbamoyl-ethyl)-amide

ID: ALA4794018

Chembl Id: CHEMBL4794018

PubChem CID: 162672741

Max Phase: Preclinical

Molecular Formula: C28H32N10O4

Molecular Weight: 572.63

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C[C@H](NC(=O)c1ccc2nc(Nc3ccc(-c4nc(N5CCOCC5)nc(N5CCOCC5)n4)cc3)[nH]c2c1)C(N)=O

Standard InChI:  InChI=1S/C28H32N10O4/c1-17(23(29)39)30-25(40)19-4-7-21-22(16-19)33-26(32-21)31-20-5-2-18(3-6-20)24-34-27(37-8-12-41-13-9-37)36-28(35-24)38-10-14-42-15-11-38/h2-7,16-17H,8-15H2,1H3,(H2,29,39)(H,30,40)(H2,31,32,33)/t17-/m0/s1

Standard InChI Key:  VBGYJJWVQQNQDI-KRWDZBQOSA-N

Alternative Forms

1. Parent:

   

   ALA4794018

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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: 572.63

Molecular Weight (Monoisotopic): 572.2608

AlogP: 1.44

#Rotatable Bonds: 8

Polar Surface Area: 176.51

Molecular Species: NEUTRAL

HBA: 11

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 14

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 10.54

CX Basic pKa: 7.01

CX LogP: 2.81

CX LogD: 2.65

Aromatic Rings: 4

Heavy Atoms: 42

QED Weighted: 0.24

Np Likeness Score: -1.35

References

1. Wu TT,Guo QQ,Chen ZL,Wang LL,Du Y,Chen R,Mao YH,Yang SG,Huang J,Wang JT,Wang L,Tang L,Zhang JQ.  (2020)  Design, synthesis and bioevaluation of novel substituted triazines as potential dual PI3K/mTOR inhibitors.,  204  [PMID:32717477] [10.1016/j.ejmech.2020.112637]

Source

Source(1):

• Scientific Literature