(R)-1-{2-[4-(4,6-Di-morpholin-4-yl-[1,3,5]triazin-2-yl)-phenylamino]-3H-benzoimidazole-5-carbonyl}-pyrrolidine-2-carboxylic acid amide

ID: ALA4790315

Chembl Id: CHEMBL4790315

PubChem CID: 153532120

Max Phase: Preclinical

Molecular Formula: C30H34N10O4

Molecular Weight: 598.67

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  NC(=O)[C@H]1CCCN1C(=O)c1ccc2nc(Nc3ccc(-c4nc(N5CCOCC5)nc(N5CCOCC5)n4)cc3)[nH]c2c1

Standard InChI:  InChI=1S/C30H34N10O4/c31-25(41)24-2-1-9-40(24)27(42)20-5-8-22-23(18-20)34-28(33-22)32-21-6-3-19(4-7-21)26-35-29(38-10-14-43-15-11-38)37-30(36-26)39-12-16-44-17-13-39/h3-8,18,24H,1-2,9-17H2,(H2,31,41)(H2,32,33,34)/t24-/m1/s1

Standard InChI Key:  CWWWLWINFJYDAB-XMMPIXPASA-N

Alternative Forms

1. Parent:

   

   ALA4790315

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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: 598.67

Molecular Weight (Monoisotopic): 598.2764

AlogP: 1.92

#Rotatable Bonds: 7

Polar Surface Area: 167.72

Molecular Species: NEUTRAL

HBA: 11

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 14

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 10.52

CX Basic pKa: 7.00

CX LogP: 3.07

CX LogD: 2.92

Aromatic Rings: 4

Heavy Atoms: 44

QED Weighted: 0.28

Np Likeness Score: -1.41

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