ID: ALA5194558

Max Phase: Preclinical

Molecular Formula: C11H15N5S

Molecular Weight: 249.34

Representations

Canonical SMILES:  Cc1[nH]cnc1CSCCNc1ncccn1

Standard InChI:  InChI=1S/C11H15N5S/c1-9-10(16-8-15-9)7-17-6-5-14-11-12-3-2-4-13-11/h2-4,8H,5-7H2,1H3,(H,15,16)(H,12,13,14)

Standard InChI Key:  MNGRAPYYTJTLKV-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 249.34

Molecular Weight (Monoisotopic): 249.1048

AlogP: 1.85

#Rotatable Bonds: 6

Polar Surface Area: 66.49

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.38

CX Basic pKa: 6.91

CX LogP: 0.57

CX LogD: 0.46

Aromatic Rings: 2

Heavy Atoms: 17

QED Weighted: 0.76

Np Likeness Score: -1.87

References

1. Shinya S, Kawai K, Kobayashi N, Karuo Y, Tarui A, Sato K, Otsuka M, Omote M..  (2022)  Fluorophenylalkyl-substituted cyanoguanidine derivatives as bacteria-selective MATE transporter inhibitors for the treatment of antibiotic-resistant infections.,  74  [PMID:36215813] [10.1016/j.bmc.2022.117042]

Source

Source(1):

• Scientific Literature