2-(((4-(dimethylamino)pyridin-2-yl)methyl)amino)ethane-1-thiol

ID: ALA4538885

Chembl Id: CHEMBL4538885

PubChem CID: 155549057

Max Phase: Preclinical

Molecular Formula: C10H17N3S

Molecular Weight: 211.33

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN(C)c1ccnc(CNCCS)c1

Standard InChI:  InChI=1S/C10H17N3S/c1-13(2)10-3-4-12-9(7-10)8-11-5-6-14/h3-4,7,11,14H,5-6,8H2,1-2H3

Standard InChI Key:  QTRYLPDQZGZSMG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4538885

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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: 211.33

Molecular Weight (Monoisotopic): 211.1143

AlogP: 1.17

#Rotatable Bonds: 5

Polar Surface Area: 28.16

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.09

CX Basic pKa: 8.37

CX LogP: 0.79

CX LogD: -0.08

Aromatic Rings: 1

Heavy Atoms: 14

QED Weighted: 0.57

Np Likeness Score: -1.32

References

1. Radwan MO, Koga R, Hida T, Ejima T, Kanemaru Y, Tateishi H, Okamoto Y, Inoue JI, Fujita M, Otsuka M..  (2019)  Minimum structural requirements for inhibitors of the zinc finger protein TRAF6.,  29  (16): [PMID:31272791] [10.1016/j.bmcl.2019.06.050]

2. Radwan MO,Ciftci HI,Ali TFS,Koga R,Tateishi H,Nakata A,Ito A,Yoshida M,Fujita M,Otsuka M.  (2020)  Structure activity study of S-trityl-cysteamine dimethylaminopyridine derivatives as SIRT2 inhibitors: Improvement of SIRT2 binding and inhibition.,  30  (19): [PMID:32755678] [10.1016/j.bmcl.2020.127458]

Source

Source(1):

• Scientific Literature