1-[3-(4-Dimethylamino-piperidine-1-carbonyl)-phenyl]-3-[4-(4,6-di-morpholin-4-yl-[1,3,5]triazin-2-yl)-phenyl]-urea

ID: ALA4778200

Chembl Id: CHEMBL4778200

PubChem CID: 162644341

Max Phase: Preclinical

Molecular Formula: C32H41N9O4

Molecular Weight: 615.74

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN(C)C1CCN(C(=O)c2cccc(NC(=O)Nc3ccc(-c4nc(N5CCOCC5)nc(N5CCOCC5)n4)cc3)c2)CC1

Standard InChI:  InChI=1S/C32H41N9O4/c1-38(2)27-10-12-39(13-11-27)29(42)24-4-3-5-26(22-24)34-32(43)33-25-8-6-23(7-9-25)28-35-30(40-14-18-44-19-15-40)37-31(36-28)41-16-20-45-21-17-41/h3-9,22,27H,10-21H2,1-2H3,(H2,33,34,43)

Standard InChI Key:  DOSFSEODSLVZNT-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4778200

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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: 615.74

Molecular Weight (Monoisotopic): 615.3282

AlogP: 3.02

#Rotatable Bonds: 7

Polar Surface Area: 128.29

Molecular Species: BASE

HBA: 10

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 13

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.23

CX Basic pKa: 9.67

CX LogP: 3.66

CX LogD: 1.55

Aromatic Rings: 3

Heavy Atoms: 45

QED Weighted: 0.41

Np Likeness Score: -1.60

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