SID104224791

ID: ALA2142358

Chembl Id: CHEMBL2142358

Cas Number: 1542213-02-4

PubChem CID: 49853301

Max Phase: Preclinical

Molecular Formula: C18H19ClF3N5S

Molecular Weight: 429.90

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc(C)nc(NC(=S)N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)c1

Standard InChI:  InChI=1S/C18H19ClF3N5S/c1-11-7-12(2)24-15(8-11)25-17(28)27-5-3-26(4-6-27)16-14(19)9-13(10-23-16)18(20,21)22/h7-10H,3-6H2,1-2H3,(H,24,25,28)

Standard InChI Key:  KVAULTFFBLIHRT-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2142358

   4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(4,6-dimethyl-2-pyridinyl)-1-piperazinecarbothioamide

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: 429.90

Molecular Weight (Monoisotopic): 429.1002

AlogP: 4.28

#Rotatable Bonds: 2

Polar Surface Area: 44.29

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.53

CX LogP: 4.83

CX LogD: 4.83

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.72

Np Likeness Score: -2.18

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

3. Foley TL, Rai G, Yasgar A, Daniel T, Baker HL, Attene-Ramos M, Kosa NM, Leister W, Burkart MD, Jadhav A, Simeonov A, Maloney DJ..  (2014)  4-(3-Chloro-5-(trifluoromethyl)pyridin-2-yl)-N-(4-methoxypyridin-2-yl)piperazine-1-carbothioamide (ML267), a potent inhibitor of bacterial phosphopantetheinyl transferase that attenuates secondary metabolism and thwarts bacterial growth.,  57  (3): [PMID:24450337] [10.1021/jm401752p]

Source

Source(2):

• Scientific Literature
• PubChem BioAssays