ID: ALA4783228

Max Phase: Preclinical

Molecular Formula: C29H31F4N9O4S

Molecular Weight: 677.69

Molecule Type: Unknown

Representations

Canonical SMILES:  CS(=O)(=O)N1CCN(Cc2cc3c(N4CCOCC4)nc(-c4cnc(NC(=O)Nc5ccc(F)cc5)cc4C(F)(F)F)nn3c2)CC1

Standard InChI:  InChI=1S/C29H31F4N9O4S/c1-47(44,45)41-8-6-39(7-9-41)17-19-14-24-27(40-10-12-46-13-11-40)37-26(38-42(24)18-19)22-16-34-25(15-23(22)29(31,32)33)36-28(43)35-21-4-2-20(30)3-5-21/h2-5,14-16,18H,6-13,17H2,1H3,(H2,34,35,36,43)

Standard InChI Key:  HJCORAKOKHFQME-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: 677.69

Molecular Weight (Monoisotopic): 677.2156

AlogP: 3.51

#Rotatable Bonds: 7

Polar Surface Area: 137.30

Molecular Species: NEUTRAL

HBA: 10

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 13

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 10.89

CX Basic pKa: 5.59

CX LogP: 4.28

CX LogD: 4.27

Aromatic Rings: 4

Heavy Atoms: 47

QED Weighted: 0.28

Np Likeness Score: -2.01

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