{2-[4-(4,6-Di-morpholin-4-yl-[1,3,5]triazin-2-yl)-phenylamino]-3H-benzoimidazol-5-yl}-morpholin-4-yl-methanone

ID: ALA4778112

Chembl Id: CHEMBL4778112

PubChem CID: 153532121

Max Phase: Preclinical

Molecular Formula: C29H33N9O4

Molecular Weight: 571.64

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(c1ccc2nc(Nc3ccc(-c4nc(N5CCOCC5)nc(N5CCOCC5)n4)cc3)[nH]c2c1)N1CCOCC1

Standard InChI:  InChI=1S/C29H33N9O4/c39-26(36-7-13-40-14-8-36)21-3-6-23-24(19-21)32-27(31-23)30-22-4-1-20(2-5-22)25-33-28(37-9-15-41-16-10-37)35-29(34-25)38-11-17-42-18-12-38/h1-6,19H,7-18H2,(H2,30,31,32)

Standard InChI Key:  MGKJPGDRCDUPMA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4778112

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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: 571.64

Molecular Weight (Monoisotopic): 571.2656

AlogP: 2.30

#Rotatable Bonds: 6

Polar Surface Area: 133.86

Molecular Species: NEUTRAL

HBA: 11

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 13

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 10.53

CX Basic pKa: 7.01

CX LogP: 3.50

CX LogD: 3.34

Aromatic Rings: 4

Heavy Atoms: 42

QED Weighted: 0.35

Np Likeness Score: -1.44

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