ID: ALA2386040

Max Phase: Preclinical

Molecular Formula: C16H23N3O3S

Molecular Weight: 337.45

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCCNC(=S)Nc1ccc(C(=O)NCC(=O)O)cc1

Standard InChI:  InChI=1S/C16H23N3O3S/c1-2-3-4-5-10-17-16(23)19-13-8-6-12(7-9-13)15(22)18-11-14(20)21/h6-9H,2-5,10-11H2,1H3,(H,18,22)(H,20,21)(H2,17,19,23)

Standard InChI Key:  XMBIJHXUOYQYGH-UHFFFAOYSA-N

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

Properties

Molecular Weight: 337.45

Molecular Weight (Monoisotopic): 337.1460

AlogP: 2.37

#Rotatable Bonds: 9

Polar Surface Area: 90.46

Molecular Species: ACID

HBA: 3

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.40

CX Basic pKa:

CX LogP: 2.76

CX LogD: -0.65

Aromatic Rings: 1

Heavy Atoms: 23

QED Weighted: 0.41

Np Likeness Score: -1.20

References

1. Abbas SY, El-Sharief MA, Basyouni WM, Basyouni WM, Fakhr IM, El-Gammal EW..  (2013)  Thiourea derivatives incorporating a hippuric acid moiety: synthesis and evaluation of antibacterial and antifungal activities.,  64  [PMID:23644194] [10.1016/j.ejmech.2013.04.002]

Source

Source(1):

• Scientific Literature