ID: ALA4742751

Max Phase: Preclinical

Molecular Formula: C37H48N10O5S

Molecular Weight: 744.92

Molecule Type: Unknown

Representations

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

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

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]

Source

Source(1):

• Scientific Literature