N-[3-(2-Amino-5-methoxyphenyl)-3-hydroxypropyl]-N'-methylthiourea

ID: ALA3800212

Chembl Id: CHEMBL3800212

PubChem CID: 127046260

Max Phase: Preclinical

Molecular Formula: C12H19N3O2S

Molecular Weight: 269.37

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CNC(=S)NCCC(O)c1cc(OC)ccc1N

Standard InChI:  InChI=1S/C12H19N3O2S/c1-14-12(18)15-6-5-11(16)9-7-8(17-2)3-4-10(9)13/h3-4,7,11,16H,5-6,13H2,1-2H3,(H2,14,15,18)

Standard InChI Key:  QVBHLGWKEKMYGQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3800212

   ---

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: 269.37

Molecular Weight (Monoisotopic): 269.1198

AlogP: 0.79

#Rotatable Bonds: 5

Polar Surface Area: 79.54

Molecular Species: NEUTRAL

HBA: 4

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 5

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.19

CX LogP: 0.14

CX LogD: 0.14

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.47

Np Likeness Score: -0.67

References

1. Chayah M, Camacho ME, Carrion MD, Gallo MA, Romero M, Duarte J.  (2016)  N,N-Disubstituted thiourea and urea derivatives: design, synthesis, docking studies and biological evaluation against nitric oxide synthase,  7  (4): [10.1039/C5MD00477B]

2. Arias F, Franco-Montalban F, Romero M, Carrión MD, Camacho ME..  (2021)  Synthesis, bioevaluation and docking studies of new imidamide derivatives as nitric oxide synthase inhibitors.,  44  [PMID:34218000] [10.1016/j.bmc.2021.116294]

Source

Source(1):

• Scientific Literature