SID24416967

ID: ALA1317109

Chembl Id: CHEMBL1317109

PubChem CID: 16034656

Max Phase: Preclinical

Molecular Formula: C21H27N5O2S

Molecular Weight: 413.55

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(OC)c(NCc2cccn2-c2nnc(N3CCC(C)CC3)s2)c1

Standard InChI:  InChI=1S/C21H27N5O2S/c1-15-8-11-25(12-9-15)20-23-24-21(29-20)26-10-4-5-16(26)14-22-18-13-17(27-2)6-7-19(18)28-3/h4-7,10,13,15,22H,8-9,11-12,14H2,1-3H3

Standard InChI Key:  FYLYXTYOCGZQNS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1317109

   2,5-dimethoxy-N-({1-[5-(4-methylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]-1H-pyrrol-2-yl}methyl)aniline

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: 413.55

Molecular Weight (Monoisotopic): 413.1885

AlogP: 4.19

#Rotatable Bonds: 7

Polar Surface Area: 64.44

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.27

CX LogP: 4.13

CX LogD: 4.13

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.63

Np Likeness Score: -1.68

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays