N-(2-Methoxy-5-(4-(3-morpholino-3-oxopropyl)-3-oxo-3,4-dihydro-2H-benzo[b][1,4]oxazin-6-yl)pyridin-3-yl)butane-1-sulfonamide

ID: ALA4240371

PubChem CID: 145983984

Max Phase: Preclinical

Molecular Formula: C25H32N4O7S

Molecular Weight: 532.62

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCS(=O)(=O)Nc1cc(-c2ccc3c(c2)N(CCC(=O)N2CCOCC2)C(=O)CO3)cnc1OC

Standard InChI:  InChI=1S/C25H32N4O7S/c1-3-4-13-37(32,33)27-20-14-19(16-26-25(20)34-2)18-5-6-22-21(15-18)29(24(31)17-36-22)8-7-23(30)28-9-11-35-12-10-28/h5-6,14-16,27H,3-4,7-13,17H2,1-2H3

Standard InChI Key:  RSWYQXNEEKNOBH-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA4240371

   ---

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: 532.62

Molecular Weight (Monoisotopic): 532.1992

AlogP: 2.27

#Rotatable Bonds: 10

Polar Surface Area: 127.37

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 7.89

CX Basic pKa: 0.79

CX LogP: 0.47

CX LogD: 0.36

Aromatic Rings: 2

Heavy Atoms: 37

QED Weighted: 0.49

Np Likeness Score: -1.74

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