5-(4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-6-((4-(methylsulfonyl)piperazin-1-yl)methyl)pyrrolo[1,2-f][1,2,4]triazin-2-yl)-4-(trifluoromethyl)pyridin-2-amine

ID: ALA4799728

PubChem CID: 72549793

Max Phase: Preclinical

Molecular Formula: C24H29F3N8O3S

Molecular Weight: 566.61

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CS(=O)(=O)N1CCN(Cc2cc3c(N4CC5CCC(C4)O5)nc(-c4cnc(N)cc4C(F)(F)F)nn3c2)CC1

Standard InChI:  InChI=1S/C24H29F3N8O3S/c1-39(36,37)34-6-4-32(5-7-34)11-15-8-20-23(33-13-16-2-3-17(14-33)38-16)30-22(31-35(20)12-15)18-10-29-21(28)9-19(18)24(25,26)27/h8-10,12,16-17H,2-7,11,13-14H2,1H3,(H2,28,29)

Standard InChI Key:  BGLNVJXJYBLKRD-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4799728

   CID 72549793

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: 566.61

Molecular Weight (Monoisotopic): 566.2035

AlogP: 1.84

#Rotatable Bonds: 5

Polar Surface Area: 122.19

Molecular Species: NEUTRAL

HBA: 10

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 5.71

CX LogP: 2.51

CX LogD: 2.50

Aromatic Rings: 3

Heavy Atoms: 39

QED Weighted: 0.49

Np Likeness Score: -1.08

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