Ethyl 2-(4-(6-(5-(2,4-difluorophenylsulfonamido)-6-methoxypyridin-3-yl)-2H-benzo[b][1,4]oxazin-3-yl)piperazin-1-yl)acetate

ID: ALA4247117

PubChem CID: 145986237

Max Phase: Preclinical

Molecular Formula: C28H29F2N5O6S

Molecular Weight: 601.63

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOC(=O)CN1CCN(C2=Nc3cc(-c4cnc(OC)c(NS(=O)(=O)c5ccc(F)cc5F)c4)ccc3OC2)CC1

Standard InChI:  InChI=1S/C28H29F2N5O6S/c1-3-40-27(36)16-34-8-10-35(11-9-34)26-17-41-24-6-4-18(12-22(24)32-26)19-13-23(28(39-2)31-15-19)33-42(37,38)25-7-5-20(29)14-21(25)30/h4-7,12-15,33H,3,8-11,16-17H2,1-2H3

Standard InChI Key:  RLFTYHXFIPZMOD-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA4247117

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 601.63

Molecular Weight (Monoisotopic): 601.1807

AlogP: 3.44

#Rotatable Bonds: 8

Polar Surface Area: 122.66

Molecular Species: NEUTRAL

HBA: 10

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 6.58

CX Basic pKa: 5.12

CX LogP: 2.49

CX LogD: 2.00

Aromatic Rings: 3

Heavy Atoms: 42

QED Weighted: 0.39

Np Likeness Score: -1.50

References

1. Dong FD, Liu DD, Deng CL, Qin XC, Chen K, Wang J, Song HR, Ding HW..  (2018)  Design, synthesis and biological evaluation of novel series of 2H-benzo[b][1,4]oxazin-3(4H)-one and 2H-benzo[b][1,4]oxazine scaffold derivatives as PI3Kα inhibitors.,  26  (14): [PMID:29937355] [10.1016/j.bmc.2018.06.022]

Source

Source(1):

• Scientific Literature