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

ID: ALA4243870

PubChem CID: 145985966

Max Phase: Preclinical

Molecular Formula: C23H32N4O5S

Molecular Weight: 476.60

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C23H32N4O5S/c1-5-6-12-33(29,30)25-19-13-18(15-24-23(19)31-4)17-8-9-21-20(14-17)27(22(28)16-32-21)11-7-10-26(2)3/h8-9,13-15,25H,5-7,10-12,16H2,1-4H3

Standard InChI Key:  JVQSXLIUEHOXRH-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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    2.3494   -5.1405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0500   -3.0913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7557   -2.6791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7515   -1.8619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4572   -1.4498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0146   -5.1552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0200   -4.3380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7305   -3.9341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7359   -3.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4354   -4.3475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 31 32  1  0
 31 33  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4243870

   ---

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: 476.60

Molecular Weight (Monoisotopic): 476.2093

AlogP: 2.98

#Rotatable Bonds: 11

Polar Surface Area: 101.07

Molecular Species: BASE

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.87

CX Basic pKa: 9.31

CX LogP: 0.35

CX LogD: -0.26

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.53

Np Likeness Score: -1.58

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