1-(4-(4-(dimethylamino)piperidine-1-carbonyl)phenyl)-3-(4-(6-((4-(methylsulfonyl)piperazin-1-yl)methyl)-4-morpholinopyrrolo[1,2-f][1,2,4]triazin-2-yl)phenyl)urea

ID: ALA4742751

PubChem CID: 72549551

Max Phase: Preclinical

Molecular Formula: C37H48N10O5S

Molecular Weight: 744.92

Molecule Type: Unknown

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CN(C)C1CCN(C(=O)c2ccc(NC(=O)Nc3ccc(-c4nc(N5CCOCC5)c5cc(CN6CCN(S(C)(=O)=O)CC6)cn5n4)cc3)cc2)CC1

Standard InChI: InChI=1S/C37H48N10O5S/c1-42(2)32-12-14-45(15-13-32)36(48)29-6-10-31(11-7-29)39-37(49)38-30-8-4-28(5-9-30)34-40-35(44-20-22-52-23-21-44)33-24-27(26-47(33)41-34)25-43-16-18-46(19-17-43)53(3,50)51/h4-11,24,26,32H,12-23,25H2,1-3H3,(H2,38,39,49)

Standard InChI Key: FOIDPPLSSVLNES-UHFFFAOYSA-N

Molfile:

 
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M  END

Associated Targets(Human)

SJRH30 (203 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

PIK3CA Tclin PI3-kinase p110-alpha subunit (12269 Activities)

Discover Target: PIK3CA

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

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

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: 744.92	Molecular Weight (Monoisotopic): 744.3530	AlogP: 3.12	#Rotatable Bonds: 9
Polar Surface Area: 147.96	Molecular Species: BASE	HBA: 11	HBD: 2
#RO5 Violations: 2	HBA (Lipinski): 15	HBD (Lipinski): 2	#RO5 Violations (Lipinski): 2
CX Acidic pKa: 11.14	CX Basic pKa: 9.67	CX LogP: 2.95	CX LogD: 0.87
Aromatic Rings: 4	Heavy Atoms: 53	QED Weighted: 0.26	Np Likeness Score: -1.86

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]

1-(4-(4-(dimethylamino)piperidine-1-carbonyl)phenyl)-3-(4-(6-((4-(methylsulfonyl)piperazin-1-yl)methyl)-4-morpholinopyrrolo[1,2-f][1,2,4]triazin-2-yl)phenyl)urea

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source