SID104224752

ID: ALA2136415

Chembl Id: CHEMBL2136415

PubChem CID: 49852728

Max Phase: Preclinical

Molecular Formula: C18H21N5O2S

Molecular Weight: 371.47

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc(C)nc(NC(=S)N2CCN(c3cccc([N+](=O)[O-])c3)CC2)c1

Standard InChI:  InChI=1S/C18H21N5O2S/c1-13-10-14(2)19-17(11-13)20-18(26)22-8-6-21(7-9-22)15-4-3-5-16(12-15)23(24)25/h3-5,10-12H,6-9H2,1-2H3,(H,19,20,26)

Standard InChI Key:  RYAWZGXAORLAAK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2136415

   N-(4,6-dimethylpyridin-2-yl)-4-(3-nitrophenyl)piperazine-1-carbothioamide

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: 371.47

Molecular Weight (Monoisotopic): 371.1416

AlogP: 3.13

#Rotatable Bonds: 3

Polar Surface Area: 74.54

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.48

CX LogP: 3.91

CX LogD: 3.91

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.50

Np Likeness Score: -2.14

References

1. PubChem BioAssay data set, 

2. 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