SID14721097

ID: ALA1351576

Chembl Id: CHEMBL1351576

PubChem CID: 3179673

Max Phase: Preclinical

Molecular Formula: C26H28FN7O2S

Molecular Weight: 521.62

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)CCNC(=O)C(c1ccncc1)N(Cc1cccs1)C(=O)Cn1nnc(-c2ccc(F)cc2)n1

Standard InChI:  InChI=1S/C26H28FN7O2S/c1-18(2)9-14-29-26(36)24(19-10-12-28-13-11-19)33(16-22-4-3-15-37-22)23(35)17-34-31-25(30-32-34)20-5-7-21(27)8-6-20/h3-8,10-13,15,18,24H,9,14,16-17H2,1-2H3,(H,29,36)

Standard InChI Key:  ZRLRCXYUGGYAEC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1351576

   2-({2-[5-(4-Fluoro-phenyl)-tetrazol-2-yl]-acetyl}-thiophen-2-ylmethyl-amino)-N-(3-methyl-butyl)-2-pyridin-4-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: 521.62

Molecular Weight (Monoisotopic): 521.2009

AlogP: 3.87

#Rotatable Bonds: 11

Polar Surface Area: 105.90

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 5.00

CX LogP: 4.38

CX LogD: 4.38

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.32

Np Likeness Score: -2.48

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays