SID103904356

ID: ALA1982135

PubChem CID: 49830379

Max Phase: Preclinical

Molecular Formula: C22H19N5OS

Molecular Weight: 401.50

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccccc1NC(=O)Nc1ccc2c(c1)CCc1sc3ncnc(N)c3c1-2

Standard InChI:  InChI=1S/C22H19N5OS/c1-12-4-2-3-5-16(12)27-22(28)26-14-7-8-15-13(10-14)6-9-17-18(15)19-20(23)24-11-25-21(19)29-17/h2-5,7-8,10-11H,6,9H2,1H3,(H2,23,24,25)(H2,26,27,28)

Standard InChI Key:  DCTBPIBEQFLAOQ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 29 33  0  0  0  0  0  0  0  0999 V2000
    3.2004   -1.1201    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3159    2.3368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3708   -0.1702    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9995    1.2096    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6189    1.5780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8266    1.0022    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7270    2.1117    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2555   -0.1772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9902    0.1981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3854   -0.9919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4850    0.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5742   -0.3846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8444   -0.4022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2029    0.9952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7448   -1.5118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9743   -1.2169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3551    0.9324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0739   -0.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0560    0.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5846    1.2272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5835    0.6269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9565    1.8169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8569    2.9264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6274    3.2213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2163    3.4463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7573    4.0360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3462    4.2610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1167    4.5558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2680    2.7014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0
  1 12  1  0
  2 22  2  0
  3 12  2  0
  3 21  1  0
  4 14  1  0
  4 21  2  0
  5 14  1  0
  6 19  1  0
  6 22  1  0
  7 22  1  0
  7 23  1  0
  8  9  1  0
  8 10  2  0
  8 11  1  0
  9 12  1  0
  9 14  2  0
 10 15  1  0
 11 13  1  0
 11 17  2  0
 13 16  1  0
 13 18  2  0
 15 16  1  0
 17 20  1  0
 18 19  1  0
 19 20  2  0
 23 24  1  0
 23 25  2  0
 24 26  2  0
 24 29  1  0
 25 27  1  0
 26 28  1  0
 27 28  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA1982135

   1-(16-Amino-11-thia-13,15-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,12,14,16-heptaen-5-yl)-3-(2-methylphenyl)urea

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: 401.50

Molecular Weight (Monoisotopic): 401.1310

AlogP: 4.99

#Rotatable Bonds: 2

Polar Surface Area: 92.93

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.52

CX Basic pKa: 4.00

CX LogP: 5.06

CX LogD: 5.06

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.44

Np Likeness Score: -1.54

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays