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

ID: ALA5184911

Chembl Id: CHEMBL5184911

PubChem CID: 168281745

Max Phase: Preclinical

Molecular Formula: C15H22Cl2FN7OS

Molecular Weight: 365.44

Names and Identifiers

Canonical SMILES:  CC(NC(=O)/N=C(\N)NCCCc1nnc(N)s1)c1cccc(F)c1.Cl.Cl

Standard InChI:  InChI=1S/C15H20FN7OS.2ClH/c1-9(10-4-2-5-11(16)8-10)20-15(24)21-13(17)19-7-3-6-12-22-23-14(18)25-12;;/h2,4-5,8-9H,3,6-7H2,1H3,(H2,18,23)(H4,17,19,20,21,24);2*1H

Standard InChI Key:  ZPOWERYUAHMBNR-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: 365.44

Molecular Weight (Monoisotopic): 365.1434

AlogP: 1.57

#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: 11.54

CX Basic pKa: 9.44

CX LogP: 0.70

CX LogD: -0.99

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.35

Np Likeness Score: -1.81

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