1-(Amino{[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]amino}methylene)-3-(benzyl)urea Dihydrotrifluoroacetate

ID: ALA5206565

Chembl Id: CHEMBL5206565

PubChem CID: 168296523

Max Phase: Preclinical

Molecular Formula: C18H21F6N7O5S

Molecular Weight: 333.42

Names and Identifiers

Canonical SMILES:  N/C(=N\C(=O)NCc1ccccc1)NCCCc1nnc(N)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F

Standard InChI:  InChI=1S/C14H19N7OS.2C2HF3O2/c15-12(17-8-4-7-11-20-21-13(16)23-11)19-14(22)18-9-10-5-2-1-3-6-10;2*3-2(4,5)1(6)7/h1-3,5-6H,4,7-9H2,(H2,16,21)(H4,15,17,18,19,22);2*(H,6,7)

Standard InChI Key:  JQNCPAZRLLSTTQ-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

Calculated Properties

Molecular Weight: 333.42

Molecular Weight (Monoisotopic): 333.1372

AlogP: 0.87

#Rotatable Bonds: 6

Polar Surface Area: 131.31

Molecular Species: BASE

HBA: 5

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.91

CX Basic pKa: 9.53

CX LogP: 0.15

CX LogD: -1.59

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.35

Np Likeness Score: -1.39

References

1. Tropmann K, Bresinsky M, Forster L, Mönnich D, Buschauer A, Wittmann HJ, Hübner H, Gmeiner P, Pockes S, Strasser A..  (2021)  Abolishing Dopamine D_2long/D₃ Receptor Affinity of Subtype-Selective Carbamoylguanidine-Type Histamine H₂ Receptor Agonists.,  64  (12.0): [PMID:34110814] [10.1021/acs.jmedchem.1c00692]

Source

Source(1):

• Scientific Literature