N-(4-Fluorobenzyl)-1-(5-nitrothiophen-2-yl)-N-(pyridin-3-ylmethyl)methanamine

ID: ALA2381202

Chembl Id: CHEMBL2381202

PubChem CID: 71682627

Max Phase: Preclinical

Molecular Formula: C18H16FN3O2S

Molecular Weight: 357.41

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=[N+]([O-])c1ccc(CN(Cc2ccc(F)cc2)Cc2cccnc2)s1

Standard InChI:  InChI=1S/C18H16FN3O2S/c19-16-5-3-14(4-6-16)11-21(12-15-2-1-9-20-10-15)13-17-7-8-18(25-17)22(23)24/h1-10H,11-13H2

Standard InChI Key:  HTLMWVUYXHRUOF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2381202

   1-(4-fluorophenyl)-N-[(5-nitrothiophen-2-yl)methyl]-N-(pyridin-3-ylmethyl)methanamine

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: 357.41

Molecular Weight (Monoisotopic): 357.0947

AlogP: 4.39

#Rotatable Bonds: 7

Polar Surface Area: 59.27

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 5.63

CX LogP: 4.31

CX LogD: 4.30

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.46

Np Likeness Score: -2.17

References

1. Trump RP, Bresciani S, Cooper AW, Tellam JP, Wojno J, Blaikley J, Orband-Miller LA, Kashatus JA, Boudjelal M, Dawson HC, Loudon A, Ray D, Grant D, Farrow SN, Willson TM, Tomkinson NC..  (2013)  Optimized chemical probes for REV-ERBα.,  56  (11): [PMID:23656296] [10.1021/jm400458q]

2. Uriz-Huarte A,Date A,Ang H,Ali S,Brady HJM,Fuchter MJ.  (2020)  The transcriptional repressor REV-ERB as a novel target for disease.,  30  (17): [PMID:32738989] [10.1016/j.bmcl.2020.127395]

Source

Source(1):

• Scientific Literature