SID49680892

ID: ALA1994540

Chembl Id: CHEMBL1994540

PubChem CID: 6901632

Max Phase: Preclinical

Molecular Formula: C17H14ClN3S

Molecular Weight: 327.84

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CNC(=S)N/N=C/c1c2ccccc2c(Cl)c2ccccc12

Standard InChI:  InChI=1S/C17H14ClN3S/c1-19-17(22)21-20-10-15-11-6-2-4-8-13(11)16(18)14-9-5-3-7-12(14)15/h2-10H,1H3,(H2,19,21,22)/b20-10+

Standard InChI Key:  FQQSCBSNIUVSOD-KEBDBYFISA-N

Alternative Forms

1. Parent:

   

   ALA1994540

   1-[(E)-(10-chloroanthracen-9-yl)methylideneamino]-3-methylthiourea

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: 327.84

Molecular Weight (Monoisotopic): 327.0597

AlogP: 4.07

#Rotatable Bonds: 2

Polar Surface Area: 36.42

Molecular Species: NEUTRAL

HBA: 2

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.46

CX Basic pKa: 2.21

CX LogP: 4.47

CX LogD: 4.47

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.32

Np Likeness Score: -1.26

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays