SID99430932

ID: ALA1617574

Chembl Id: CHEMBL1617574

Cas Number: 524708-03-0

PubChem CID: 3581333

Max Phase: Preclinical

Molecular Formula: C19H21N3OS2

Molecular Weight: 371.53

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)CCN(C(C)C)C2

Standard InChI:  InChI=1S/C19H21N3OS2/c1-11(2)22-9-8-13-16(10-22)25-18(20-12(3)23)17(13)19-21-14-6-4-5-7-15(14)24-19/h4-7,11H,8-10H2,1-3H3,(H,20,23)

Standard InChI Key:  JMSPCTGDYFVMJZ-UHFFFAOYSA-N

Alternative Forms

1. Alternative Forms:

   

   ALA1617574

   N-(3-(benzo[d]thiazol-2-yl)-6-isopropyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)acetamide hydrochloride

2. Parent:

   

   ALA1617574

   N-[3-(1,3-benzothiazol-2-yl)-6-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]acetamide

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: 371.53

Molecular Weight (Monoisotopic): 371.1126

AlogP: 4.75

#Rotatable Bonds: 3

Polar Surface Area: 45.23

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.57

CX Basic pKa: 7.52

CX LogP: 4.21

CX LogD: 3.85

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.72

Np Likeness Score: -2.14

References

1. PubChem BioAssay data set, 

2. Rai G, Vyjayanti VN, Dorjsuren D, Simeonov A, Jadhav A, Wilson DM, Maloney DJ..  (2012)  Synthesis, biological evaluation, and structure-activity relationships of a novel class of apurinic/apyrimidinic endonuclease 1 inhibitors.,  55  (7): [PMID:22455312] [10.1021/jm201537d]

3. PubChem BioAssay data set, 

4. Trilles R, Beglov D, Chen Q, He H, Wireman R, Reed A, Chennamadhavuni S, Panek JS, Brown LE, Vajda S, Porco JA, Kelley MR, Georgiadis MM..  (2019)  Discovery of Macrocyclic Inhibitors of Apurinic/Apyrimidinic Endonuclease 1.,  62  (4): [PMID:30653918] [10.1021/acs.jmedchem.8b01529]

5.  (2018)  Compounds for the modulation of myc activity, 

Source

Source(3):

• Scientific Literature
• PubChem BioAssays
• Patent Bioactivity Data