N1-(2-((2-Chlorophenyl)thio)benzyl)-N1-methylethane-1,2-diamine

ID: ALA4094513

Chembl Id: CHEMBL4094513

PubChem CID: 137655207

Max Phase: Preclinical

Molecular Formula: C16H19ClN2S

Molecular Weight: 306.86

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(CCN)Cc1ccccc1Sc1ccccc1Cl

Standard InChI:  InChI=1S/C16H19ClN2S/c1-19(11-10-18)12-13-6-2-4-8-15(13)20-16-9-5-3-7-14(16)17/h2-9H,10-12,18H2,1H3

Standard InChI Key:  XCZUYGFLWBJNCB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4094513

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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: 306.86

Molecular Weight (Monoisotopic): 306.0957

AlogP: 3.88

#Rotatable Bonds: 6

Polar Surface Area: 29.26

Molecular Species: BASE

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.38

CX LogP: 3.91

CX LogD: 1.96

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.88

Np Likeness Score: -1.19

References

1. Wang C, Jiang H, Jin J, Xie Y, Chen Z, Zhang H, Lian F, Liu YC, Zhang C, Ding H, Chen S, Zhang N, Zhang Y, Jiang H, Chen K, Ye F, Yao Z, Luo C..  (2017)  Development of Potent Type I Protein Arginine Methyltransferase (PRMT) Inhibitors of Leukemia Cell Proliferation.,  60  (21): [PMID:29019697] [10.1021/acs.jmedchem.7b01134]

Source

Source(1):

• Scientific Literature