N-(4-morpholino-2-(3-(naphthalene-2-sulfonamido)phenyl)quinazolin-6-yl)acetamide

ID: ALA3903959

PubChem CID: 134136095

Max Phase: Preclinical

Molecular Formula: C30H27N5O4S

Molecular Weight: 553.64

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=O)Nc1ccc2nc(-c3cccc(NS(=O)(=O)c4ccc5ccccc5c4)c3)nc(N3CCOCC3)c2c1

Standard InChI:  InChI=1S/C30H27N5O4S/c1-20(36)31-24-10-12-28-27(19-24)30(35-13-15-39-16-14-35)33-29(32-28)23-7-4-8-25(17-23)34-40(37,38)26-11-9-21-5-2-3-6-22(21)18-26/h2-12,17-19,34H,13-16H2,1H3,(H,31,36)

Standard InChI Key:  FFNCFGWKXFOXPA-UHFFFAOYSA-N

Molfile:  

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 38 40  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA3903959

   ---

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: 553.64

Molecular Weight (Monoisotopic): 553.1784

AlogP: 5.05

#Rotatable Bonds: 6

Polar Surface Area: 113.52

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 7.70

CX Basic pKa: 4.82

CX LogP: 5.21

CX LogD: 5.05

Aromatic Rings: 5

Heavy Atoms: 40

QED Weighted: 0.30

Np Likeness Score: -1.91

References

1. Falasca M, Hamilton JR, Selvadurai M, Sundaram K, Adamska A, Thompson PE..  (2017)  Class II Phosphoinositide 3-Kinases as Novel Drug Targets.,  60  (1): [PMID:27644332] [10.1021/acs.jmedchem.6b00963]

Source

Source(1):

• Scientific Literature