N,N-dimethyl-4-(3-(4-(6-((4-(methylsulfonyl)piperazin-1-yl)methyl)-4-morpholinopyrrolo[1,2-f][1,2,4]triazin-2-yl)phenyl)ureido)benzamide

ID: ALA4800181

PubChem CID: 72549326

Max Phase: Preclinical

Molecular Formula: C32H39N9O5S

Molecular Weight: 661.79

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN(C)C(=O)c1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)c4cc(CN5CCN(S(C)(=O)=O)CC5)cn4n3)cc2)cc1

Standard InChI:  InChI=1S/C32H39N9O5S/c1-37(2)31(42)25-6-10-27(11-7-25)34-32(43)33-26-8-4-24(5-9-26)29-35-30(39-16-18-46-19-17-39)28-20-23(22-41(28)36-29)21-38-12-14-40(15-13-38)47(3,44)45/h4-11,20,22H,12-19,21H2,1-3H3,(H2,33,34,43)

Standard InChI Key:  PJHFDUVFAPTIMP-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4800181

   N,N-dimethyl-4-[[4-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]carbamoylamino]benzamide

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: 661.79

Molecular Weight (Monoisotopic): 661.2795

AlogP: 2.66

#Rotatable Bonds: 8

Polar Surface Area: 144.72

Molecular Species: NEUTRAL

HBA: 10

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 14

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.14

CX Basic pKa: 5.59

CX LogP: 3.11

CX LogD: 3.10

Aromatic Rings: 4

Heavy Atoms: 47

QED Weighted: 0.29

Np Likeness Score: -1.95

References

1. Xiang HY,Wang X,Chen YH,Zhang X,Tan C,Wang Y,Su Y,Gao ZW,Chen XY,Xiong B,Gao ZB,Chen Y,Ding J,Meng LH,Yang CH.  (2021)  Identification of methyl (5-(6-((4-(methylsulfonyl)piperazin-1-yl)methyl)-4-morpholinopyrrolo[2,1-f][1,2,4]triazin-2-yl)-4-(trifluoromethyl)pyridin-2-yl)carbamate (CYH33) as an orally bioavailable, highly potent, PI3K alpha inhibitor for the treatment of advanced solid tumors.,  209  [PMID:33109399] [10.1016/j.ejmech.2020.112913]

Source

Source(1):

• Scientific Literature