SID124948567

ID: ALA3392638

PubChem CID: 42192147

Max Phase: Preclinical

Molecular Formula: C20H18ClF3N4O3S

Molecular Weight: 486.90

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=S(=O)(NCc1nc(N2CCCC2)c2cc(Cl)ccc2n1)c1ccccc1OC(F)(F)F

Standard InChI:  InChI=1S/C20H18ClF3N4O3S/c21-13-7-8-15-14(11-13)19(28-9-3-4-10-28)27-18(26-15)12-25-32(29,30)17-6-2-1-5-16(17)31-20(22,23)24/h1-2,5-8,11,25H,3-4,9-10,12H2

Standard InChI Key:  UAGUPEROCBCTRF-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 32 35  0  0  1  0  0  0  0  0999 V2000
    3.8897    7.2966    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2258    1.5921    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8813   -1.2921    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7828   -0.9694    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1957   -0.1686    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0640    0.1584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9411    1.1785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5064    2.0056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4664    3.7297    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7043    4.4391    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2231    4.4523    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6393    2.3032    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4692    5.1617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8800    4.4408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6449    5.1633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8122    0.8810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6421    3.7313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2231    0.1683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8828    5.8728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2286    3.0159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2342    5.8885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9879    0.8701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4762    6.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8094   -0.5554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6477    6.5913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1901    3.7762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1927    5.1084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4705   -0.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5744    0.1382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9851   -0.5496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9774    4.0328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9790    4.8446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0
  2  7  2  0
  2  8  2  0
  2 12  1  0
  2 16  1  0
  3 28  1  0
  4 28  1  0
  5 28  1  0
  6 18  1  0
  6 28  1  0
  9 14  2  0
  9 17  1  0
 10 14  1  0
 10 26  1  0
 10 27  1  0
 11 15  1  0
 11 17  2  0
 12 20  1  0
 13 14  1  0
 13 15  1  0
 13 19  2  0
 15 21  2  0
 16 18  1  0
 16 22  2  0
 17 20  1  0
 18 24  2  0
 19 23  1  0
 21 25  1  0
 22 29  1  0
 23 25  2  0
 24 30  1  0
 26 31  1  0
 27 32  1  0
 29 30  2  0
 31 32  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3392638

   N-{[6-chloro-4-(1-pyrrolidinyl)-2-quinazolinyl]methyl}-2-(trifluoromethoxy)benzenesulfonamide

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: 486.90

Molecular Weight (Monoisotopic): 486.0740

AlogP: 4.26

#Rotatable Bonds: 6

Polar Surface Area: 84.42

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.42

CX Basic pKa: 2.86

CX LogP: 5.88

CX LogD: 5.88

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.56

Np Likeness Score: -1.92

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays