SID24808475

ID: ALA1508982

PubChem CID: 16192912

Max Phase: Preclinical

Molecular Formula: C23H21IN2S2

Molecular Weight: 389.57

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCN1/C(=C/c2ccc3cc(C)ccc3[n+]2C)Sc2ccc3sccc3c21.[I-]

Standard InChI:  InChI=1S/C23H21N2S2.HI/c1-4-25-22(27-21-10-9-20-18(23(21)25)11-12-26-20)14-17-7-6-16-13-15(2)5-8-19(16)24(17)3;/h5-14H,4H2,1-3H3;1H/q+1;/p-1

Standard InChI Key:  DBDXRHKHWWJLOR-UHFFFAOYSA-M

Molfile:  

     RDKit          2D

 28 31  0  0  0  0  0  0  0  0999 V2000
    4.5303   -0.4416    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8983   -3.2682    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1954   -0.4416    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2918    0.8683    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4504   -1.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2754   -1.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0379   -1.9407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8629    0.0433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4504   -2.6552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6879   -1.9407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8629    0.8683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5773    1.2808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2754   -2.6552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2309   -2.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0063    1.2808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4108   -0.1866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0063    2.1058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1447   -2.9327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5773    2.1058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2918    2.5183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7208    0.8683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7208    2.5183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4352    2.1058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2918    0.0433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4352    1.2808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2393    0.6203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1497    2.5183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0
  1  8  1  0
  2  9  1  0
  2 18  1  0
  3  5  1  0
  3  8  1  0
  3 16  1  0
  4 12  1  0
  4 15  2  0
  4 24  1  0
  5  6  1  0
  5  7  2  0
  6 10  2  0
  7  9  1  0
  7 14  1  0
  8 11  2  0
  9 13  2  0
 10 13  1  0
 11 12  1  0
 12 19  2  0
 14 18  2  0
 15 17  1  0
 15 21  1  0
 16 26  1  0
 17 20  2  0
 17 22  1  0
 19 20  1  0
 21 25  2  0
 22 23  2  0
 23 25  1  0
 23 27  1  0
M  CHG  2   4   1  28  -1
M  END

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: 389.57

Molecular Weight (Monoisotopic): 389.1141

AlogP: 6.12

#Rotatable Bonds: 2

Polar Surface Area: 7.12

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.14

CX LogD: 2.14

Aromatic Rings: 4

Heavy Atoms: 27

QED Weighted: 0.38

Np Likeness Score: -1.05

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays