SID3717417

ID: ALA1378329

Chembl Id: CHEMBL1378329

PubChem CID: 2999986

Max Phase: Preclinical

Molecular Formula: C21H23FN4O2S2

Molecular Weight: 446.57

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc(C(=O)CSc2nnc(Nc3ccccc3F)s2)c(C)n1CC1CCCO1

Standard InChI:  InChI=1S/C21H23FN4O2S2/c1-13-10-16(14(2)26(13)11-15-6-5-9-28-15)19(27)12-29-21-25-24-20(30-21)23-18-8-4-3-7-17(18)22/h3-4,7-8,10,15H,5-6,9,11-12H2,1-2H3,(H,23,24)

Standard InChI Key:  DYLXBHOFEFCYKH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1378329

   1-[2,5-Dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone

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: 446.57

Molecular Weight (Monoisotopic): 446.1246

AlogP: 4.99

#Rotatable Bonds: 8

Polar Surface Area: 69.04

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.40

CX Basic pKa: ┄

CX LogP: 4.37

CX LogD: 4.33

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.39

Np Likeness Score: -2.62

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays