N-(5-(4-(3-(1H-Imidazol-1-yl)propyl)-3-oxo-3,4-dihydro-2Hbenzo[b][1,4]oxazin-6-yl)-2-methoxypyridin-3-yl)butane-1-sulfonamide

ID: ALA4240636

PubChem CID: 145983747

Max Phase: Preclinical

Molecular Formula: C24H29N5O5S

Molecular Weight: 499.59

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCS(=O)(=O)Nc1cc(-c2ccc3c(c2)N(CCCn2ccnc2)C(=O)CO3)cnc1OC

Standard InChI:  InChI=1S/C24H29N5O5S/c1-3-4-12-35(31,32)27-20-13-19(15-26-24(20)33-2)18-6-7-22-21(14-18)29(23(30)16-34-22)10-5-9-28-11-8-25-17-28/h6-8,11,13-15,17,27H,3-5,9-10,12,16H2,1-2H3

Standard InChI Key:  XTWJMLNRJBSULA-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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    8.9103  -10.9821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.6938  -11.4162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4042  -11.0123    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1475  -11.3482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.2945  -10.0341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  9 21  1  0
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  4 22  1  0
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 19 24  1  0
  2 25  1  0
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 34 35  2  0
 35 31  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4240636

   ---

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: 499.59

Molecular Weight (Monoisotopic): 499.1889

AlogP: 3.31

#Rotatable Bonds: 11

Polar Surface Area: 115.65

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.92

CX Basic pKa: 6.76

CX LogP: 1.11

CX LogD: 1.13

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.43

Np Likeness Score: -1.69

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