A-769

ID: ALA4533008

PubChem CID: 155547662

Max Phase: Preclinical

Molecular Formula: C18H21N5S

Molecular Weight: 339.47

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CSc1ccncc1N1CCN(Cc2nc3ccccc3[nH]2)CC1

Standard InChI:  InChI=1S/C18H21N5S/c1-24-17-6-7-19-12-16(17)23-10-8-22(9-11-23)13-18-20-14-4-2-3-5-15(14)21-18/h2-7,12H,8-11,13H2,1H3,(H,20,21)

Standard InChI Key:  MGBNTFOCYSALPQ-UHFFFAOYSA-N

Molfile:  

C18H21N5S
     RDKit          2D

 24 27  0  0  0  0  0  0  0  0999 V2000
   14.4158  -11.6870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7220  -12.1762    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.8023  -11.2788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0412  -11.9182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1546  -11.1531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1546   -9.7486    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.9155   -9.1091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8023   -9.8742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5008   -9.2325    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5008   -7.8280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2023   -7.1866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0250   -7.9498    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0250   -9.3545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3235   -9.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7851   -7.3106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6104   -8.0746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3050   -7.5858    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4266   -8.6657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0324   -8.6657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3920   -9.9948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1457  -11.1732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5398  -11.1732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1802   -9.8443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5297   -9.4791    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  4  3  1  0
  5  4  2  0
  6  5  1  0
  7  6  2  0
  8  7  1  0
  3  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
  9 14  1  0
 14 13  1  0
 12 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
 23 24  1  0
 24 16  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4533008

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 339.47

Molecular Weight (Monoisotopic): 339.1518

AlogP: 3.00

#Rotatable Bonds: 4

Polar Surface Area: 48.05

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.48

CX Basic pKa: 5.93

CX LogP: 2.42

CX LogD: 2.41

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.74

Np Likeness Score: -1.88

References

1.  (2021)  EUbOPEN Chemogenomics Library wave 1,  [10.6019/CHEMBL4689842]

2. EUbOPEN.  (2022)  EUbOPEN Chemogenomics Library wave 2 - DSF,  [10.6019/CHEMBL5060014]

3. EUbOPEN.  (2023)  Affinity On-target Cellular Literature for EUbOPEN Chemogenomics Library wave 3,  [10.6019/CHEMBL5210121]

4. EUbOPEN.  (2023)  Selectivity Literature for EUbOPEN Chemogenomics Library wave 3,  [10.6019/CHEMBL5212743]

Source

Source(2):

• EUbOPEN Chemogenomic Library
• Literature data from EUbOPEN Chemogenomic Library