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

ID: ALA5201074

Chembl Id: CHEMBL5201074

PubChem CID: 168290234

Max Phase: Preclinical

Molecular Formula: C15H23Cl2N7O

Molecular Weight: 315.38

Names and Identifiers

Canonical SMILES:  C[C@@H](NC(=O)/N=C(\N)NCCCc1ncn[nH]1)c1ccccc1.Cl.Cl

Standard InChI:  InChI=1S/C15H21N7O.2ClH/c1-11(12-6-3-2-4-7-12)20-15(23)21-14(16)17-9-5-8-13-18-10-19-22-13;;/h2-4,6-7,10-11H,5,8-9H2,1H3,(H,18,19,22)(H4,16,17,20,21,23);2*1H/t11-;;/m1../s1

Standard InChI Key:  XRYVFZXIDAULKH-NVJADKKVSA-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: 315.38

Molecular Weight (Monoisotopic): 315.1808

AlogP: 1.11

#Rotatable Bonds: 6

Polar Surface Area: 121.08

Molecular Species: BASE

HBA: 3

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 5

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.22

CX Basic pKa: 9.52

CX LogP: 0.17

CX LogD: -1.23

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.36

Np Likeness Score: -1.21

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