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

ID: ALA5208845

Chembl Id: CHEMBL5208845

PubChem CID: 168297278

Max Phase: Preclinical

Molecular Formula: C15H23Cl2N7OS

Molecular Weight: 347.45

Names and Identifiers

Canonical SMILES:  C[C@@H](NC(=O)/N=C(\N)NCCCc1nnc(N)s1)c1ccccc1.Cl.Cl

Standard InChI:  InChI=1S/C15H21N7OS.2ClH/c1-10(11-6-3-2-4-7-11)19-15(23)20-13(16)18-9-5-8-12-21-22-14(17)24-12;;/h2-4,6-7,10H,5,8-9H2,1H3,(H2,17,22)(H4,16,18,19,20,23);2*1H/t10-;;/m1../s1

Standard InChI Key:  YQZTUEBEBYMUAM-YQFADDPSSA-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: 347.45

Molecular Weight (Monoisotopic): 347.1528

AlogP: 1.43

#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: 11.85

CX Basic pKa: 9.57

CX LogP: 0.56

CX LogD: -1.19

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.35

Np Likeness Score: -1.45

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