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

ID: ALA4251404

PubChem CID: 145986059

Max Phase: Preclinical

Molecular Formula: C28H29F2N5O6S

Molecular Weight: 601.63

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C28H29F2N5O6S/c1-39-16-21(36)15-34-7-9-35(10-8-34)27-17-41-25-5-3-18(11-23(25)32-27)19-12-24(28(40-2)31-14-19)33-42(37,38)26-6-4-20(29)13-22(26)30/h3-6,11-14,33H,7-10,15-17H2,1-2H3

Standard InChI Key:  FDCVHQXLEPXDFX-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA4251404

   ---

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: 3.09

#Rotatable Bonds: 9

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: 5.57

CX LogP: 2.05

CX LogD: 1.65

Aromatic Rings: 3

Heavy Atoms: 42

QED Weighted: 0.39

Np Likeness Score: -1.36

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